benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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 — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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

benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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 174148509) has the molecular formula C124H187NO24Si and a molecular weight of 2103.93 g/mol. Its IUPAC name is benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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	benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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	174148509
Molecular Formula	C124H187NO24Si
Molecular Weight	2103.93 g/mol
Exact Mass	2102.32
IUPAC Name	benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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(CO[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(O[Si](CC)(CC)CC)[C@@H](C)[C@@H]1C
InChI	InChI=1S/C124H187NO24Si/c1-24-93-79(7)80(8)107(149-150(25-2,26-3)27-4)115(139-93)146-110-105(143-112-81(9)78(6)77(5)68-135-112)83(11)103(85(13)127)142-116(110)141-98-61-62-120(19)96(121(98,20)75-126)60-63-122(21)97(120)59-58-91-92-66-118(15,16)64-65-124(92,99(130-23)67-123(91,122)22)76-137-114-106(82(10)102(94(140-114)73-131-69-87-48-38-34-39-49-87)125-100(128)56-46-32-30-28-29-31-33-47-57-101(129)133-71-89-52-42-36-43-53-89)144-117-111-109(147-119(17,18)148-111)108(86(14)138-117)145-113-84(12)104(134-72-90-54-44-37-45-55-90)95(74-136-113)132-70-88-50-40-35-41-51-88/h34-45,48-55,58,75,77-84,86,92-99,102-117H,24-33,46-47,56-57,59-74,76H2,1-23H3,(H,125,128)/t77-,78-,79+,80+,81?,82?,83-,84?,86?,92?,93?,94?,95-,96-,97?,98+,99?,102-,103?,104?,105+,106?,107?,108+,109?,110?,111?,112+,113+,114-,115+,116-,117+,120?,121-,122+,123-,124-/m1/s1
InChIKey	JKHXOBJTDMWEFG-JTNLLCJXSA-N
XLogP	23.68
TPSA	264.91 Å²
H-Bond Donors	1
H-Bond Acceptors	24
Rotatable Bonds	46
Heavy Atoms	150
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.93
LogP ≤ 5	23.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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 benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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 174148509) is benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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 benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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 benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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(CO[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(O[Si](CC)(CC)CC)[C@@H](C)[C@@H]1C.

What is the InChIKey of benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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 JKHXOBJTDMWEFG-JTNLLCJXSA-N. The full InChI is InChI=1S/C124H187NO24Si/c1-24-93-79(7)80(8)107(149-150(25-2,26-3)27-4)115(139-93)146-110-105(143-112-81(9)78(6)77(5)68-135-112)83(11)103(85(13)127)142-116(110)141-98-61-62-120(19)96(121(98,20)75-126)60-63-122(21)97(120)59-58-91-92-66-118(15,16)64-65-124(92,99(130-23)67-123(91,122)22)76-137-114-106(82(10)102(94(140-114)73-131-69-87-48-38-34-39-49-87)125-100(128)56-46-32-30-28-29-31-33-47-57-101(129)133-71-89-52-42-36-43-53-89)144-117-111-109(147-119(17,18)148-111)108(86(14)138-117)145-113-84(12)104(134-72-90-54-44-37-45-55-90)95(74-136-113)132-70-88-50-40-35-41-51-88/h34-45,48-55,58,75,77-84,86,92-99,102-117H,24-33,46-47,56-57,59-74,76H2,1-23H3,(H,125,128)/t77-,78-,79+,80+,81?,82?,83-,84?,86?,92?,93?,94?,95-,96-,97?,98+,99?,102-,103?,104?,105+,106?,107?,108+,109?,110?,111?,112+,113+,114-,115+,116-,117+,120?,121-,122+,123-,124-/m1/s1.

What are the key properties of benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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?

Where does this data come from?

All data for benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,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]methoxy]-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 174148509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).