(3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate

C219H324N2O41S2 — CID 159072578

About (3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate

(3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate (PubChem CID 159072578) has the molecular formula C219H324N2O41S2 and a molecular weight of 3705.11 g/mol. Its IUPAC name is (3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: (3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate
• PubChem CID: 159072578
• Molecular Formula: C219H324N2O41S2
• Molecular Weight: 3705.11 g/mol
• Exact Mass: 3702.28
• IUPAC Name: (3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate
• SMILES: CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(CS[C@@H]7OC(COCc8ccccc8)[C@H](N)C(C)C7O[C@@H]7OC(C)[C@H](O[C@@H]8OC[C@@H](OCc9ccccc9)C(OCc9ccccc9)C8C)C8OC(C)(C)OC87)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC(C(C)=O)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(CS[C@@H]7OC(COCc8ccccc8)[C@H](NC(=O)CCCCCCCCCCC(=O)OCc8ccccc8)C(C)C7O[C@@H]7OC(C)[C@H](O[C@@H]8OC[C@@H](OCc9ccccc9)C(OCc9ccccc9)C8C)C8OC(C)(C)OC87)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC(C(C)=O)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C119H175NO22S.C100H149NO19S/c1-22-89-75(5)74(4)77(7)109(133-89)140-105-101(137-107-76(6)73(3)72(2)63-130-107)79(9)99(81(11)122)136-110(105)135-94-56-57-115(17)92(116(94,18)70-121)55-58-117(19)93(115)54-53-87-88-61-113(13,14)59-60-119(88,95(125-21)62-118(87,117)20)71-143-112-102(78(8)98(90(134-112)68-126-64-83-43-33-29-34-44-83)120-96(123)51-41-27-25-23-24-26-28-42-52-97(124)128-66-85-47-37-31-38-48-85)138-111-106-104(141-114(15,16)142-106)103(82(12)132-111)139-108-80(10)100(129-67-86-49-39-32-40-50-86)91(69-131-108)127-65-84-45-35-30-36-46-84;1-22-72-59(5)58(4)61(7)90(111-72)118-86-82(115-88-60(6)57(3)56(2)48-108-88)63(9)80(65(11)103)114-91(86)113-77-41-42-96(17)75(97(77,18)54-102)40-43-98(19)76(96)39-38-70-71-46-94(13,14)44-45-100(71,78(104-21)47-99(70,98)20)55-121-93-83(62(8)79(101)73(112-93)52-105-49-67-32-26-23-27-33-67)116-92-87-85(119-95(15,16)120-87)84(66(12)110-92)117-89-64(10)81(107-51-69-36-30-25-31-37-69)74(53-109-89)106-50-68-34-28-24-29-35-68/h29-40,43-50,53,70,72-80,82,88-95,98-112H,22-28,41-42,51-52,54-69,71H2,1-21H3,(H,120,123);23-38,54,56-64,66,71-93H,22,39-53,55,101H2,1-21H3/t72-,73+,74+,75-,76?,77?,78?,79-,80?,82?,88?,89?,90?,91-,92-,93?,94+,95?,98-,99?,100?,101+,102?,103+,104?,105?,106?,107+,108+,109+,110-,111+,112+,115?,116-,117+,118-,119-;56-,57+,58+,59-,60?,61?,62?,63-,64?,66?,71?,72?,73?,74-,75-,76?,77+,78?,79-,80?,81?,82+,83?,84+,85?,86?,87?,88+,89+,90+,91-,92+,93+,96?,97-,98+,99-,100-/m11/s1
• InChIKey: JZVUSKKKOPMUNZ-BNSDOOJWSA-N
• XLogP: 40.49
• TPSA: 463.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 44
• Rotatable Bonds: 68
• Heavy Atoms: 264
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3705.11
LogP ≤ 5	40.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate?

The IUPAC name of (3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate (CID 159072578) is (3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate.

What is the SMILES notation for (3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate?

The canonical SMILES for (3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate is CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(CS[C@@H]7OC(COCc8ccccc8)[C@H](N)C(C)C7O[C@@H]7OC(C)[C@H](O[C@@H]8OC[C@@H](OCc9ccccc9)C(OCc9ccccc9)C8C)C8OC(C)(C)OC87)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC(C(C)=O)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(CS[C@@H]7OC(COCc8ccccc8)[C@H](NC(=O)CCCCCCCCCCC(=O)OCc8ccccc8)C(C)C7O[C@@H]7OC(C)[C@H](O[C@@H]8OC[C@@H](OCc9ccccc9)C(OCc9ccccc9)C8C)C8OC(C)(C)OC87)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC(C(C)=O)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.

What is the InChIKey of (3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate?

The InChIKey is JZVUSKKKOPMUNZ-BNSDOOJWSA-N. The full InChI is InChI=1S/C119H175NO22S.C100H149NO19S/c1-22-89-75(5)74(4)77(7)109(133-89)140-105-101(137-107-76(6)73(3)72(2)63-130-107)79(9)99(81(11)122)136-110(105)135-94-56-57-115(17)92(116(94,18)70-121)55-58-117(19)93(115)54-53-87-88-61-113(13,14)59-60-119(88,95(125-21)62-118(87,117)20)71-143-112-102(78(8)98(90(134-112)68-126-64-83-43-33-29-34-44-83)120-96(123)51-41-27-25-23-24-26-28-42-52-97(124)128-66-85-47-37-31-38-48-85)138-111-106-104(141-114(15,16)142-106)103(82(12)132-111)139-108-80(10)100(129-67-86-49-39-32-40-50-86)91(69-131-108)127-65-84-45-35-30-36-46-84;1-22-72-59(5)58(4)61(7)90(111-72)118-86-82(115-88-60(6)57(3)56(2)48-108-88)63(9)80(65(11)103)114-91(86)113-77-41-42-96(17)75(97(77,18)54-102)40-43-98(19)76(96)39-38-70-71-46-94(13,14)44-45-100(71,78(104-21)47-99(70,98)20)55-121-93-83(62(8)79(101)73(112-93)52-105-49-67-32-26-23-27-33-67)116-92-87-85(119-95(15,16)120-87)84(66(12)110-92)117-89-64(10)81(107-51-69-36-30-25-31-37-69)74(53-109-89)106-50-68-34-28-24-29-35-68/h29-40,43-50,53,70,72-80,82,88-95,98-112H,22-28,41-42,51-52,54-69,71H2,1-21H3,(H,120,123);23-38,54,56-64,66,71-93H,22,39-53,55,101H2,1-21H3/t72-,73+,74+,75-,76?,77?,78?,79-,80?,82?,88?,89?,90?,91-,92-,93?,94+,95?,98-,99?,100?,101+,102?,103+,104?,105?,106?,107+,108+,109+,110-,111+,112+,115?,116-,117+,118-,119-;56-,57+,58+,59-,60?,61?,62?,63-,64?,66?,71?,72?,73?,74-,75-,76?,77+,78?,79-,80?,81?,82+,83?,84+,85?,86?,87?,88+,89+,90+,91-,92+,93+,96?,97-,98+,99-,100-/m11/s1.

What are the key properties of (3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate?

(3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate has a molecular weight of 3705.11 g/mol, XLogP of 40.49, 68 rotatable bonds, 2 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,4aR,6aS,6bS,8aR)-3-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8a-[[(2S,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]sulfanylmethyl]-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;benzyl 12-[[(3R,6S)-6-[[(4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylsulfanyl]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 159072578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).