[(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Name: [(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C94H133NO17 — CID 158073490

IUPAC[(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

SMILESCOC1C[C@]2(C)C(=CCC3C4(C)CC[C@H](C)[C@](C)(OC)[C@@H]4CC[C@@]32C)C2CC(C)(C)CC[C@]12C(=O)O[C@@H]1OC(COCc2ccccc2)[C@H](NC(=O)CCCCCCCCCCC(=O)OCc2ccccc2)C(C)C1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2OC[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2C)C2OC(C)(C)OC21

InChIInChI=1S/C94H133NO17/c1-61-47-49-90(9)73-46-45-69-70-53-88(5,6)51-52-94(70,75(99-13)54-92(69,11)91(73,10)50-48-74(90)93(61,12)100-14)87(98)110-85-80(62(2)78(71(107-85)59-101-55-65-35-25-21-26-36-65)95-76(96)43-33-19-17-15-16-18-20-34-44-77(97)103-57-67-39-29-23-30-40-67)108-86-83-82(111-89(7,8)112-83)81(64(4)106-86)109-84-63(3)79(104-58-68-41-31-24-32-42-68)72(60-105-84)102-56-66-37-27-22-28-38-66/h21-32,35-42,45,61-64,70-75,78-86H,15-20,33-34,43-44,46-60H2,1-14H3,(H,95,96)/t61-,62?,63?,64+,70?,71?,72+,73?,74+,75?,78+,79?,80?,81-,82?,83?,84-,85-,86-,90?,91-,92+,93-,94+/m0/s1

InChIKeyUEXLYYMDODBOEY-UUNUFREMSA-N

MW1549.09 g/mol

LogP17.88

Rot. Bonds32

About [(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 158073490) has the molecular formula C94H133NO17 and a molecular weight of 1549.09 g/mol. Its IUPAC name is [(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Name	[(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID	158073490
Molecular Formula	C94H133NO17
Molecular Weight	1549.09 g/mol
Exact Mass	1547.96
IUPAC Name	[(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES	COC1C[C@]2(C)C(=CCC3C4(C)CC[C@H](C)[C@](C)(OC)[C@@H]4CC[C@@]32C)C2CC(C)(C)CC[C@]12C(=O)O[C@@H]1OC(COCc2ccccc2)[C@H](NC(=O)CCCCCCCCCCC(=O)OCc2ccccc2)C(C)C1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2OC[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2C)C2OC(C)(C)OC21
InChI	InChI=1S/C94H133NO17/c1-61-47-49-90(9)73-46-45-69-70-53-88(5,6)51-52-94(70,75(99-13)54-92(69,11)91(73,10)50-48-74(90)93(61,12)100-14)87(98)110-85-80(62(2)78(71(107-85)59-101-55-65-35-25-21-26-36-65)95-76(96)43-33-19-17-15-16-18-20-34-44-77(97)103-57-67-39-29-23-30-40-67)108-86-83-82(111-89(7,8)112-83)81(64(4)106-86)109-84-63(3)79(104-58-68-41-31-24-32-42-68)72(60-105-84)102-56-66-37-27-22-28-38-66/h21-32,35-42,45,61-64,70-75,78-86H,15-20,33-34,43-44,46-60H2,1-14H3,(H,95,96)/t61-,62?,63?,64+,70?,71?,72+,73?,74+,75?,78+,79?,80?,81-,82?,83?,84-,85-,86-,90?,91-,92+,93-,94+/m0/s1
InChIKey	UEXLYYMDODBOEY-UUNUFREMSA-N
XLogP	17.88
TPSA	192.46 Å²
H-Bond Donors	1
H-Bond Acceptors	17
Rotatable Bonds	32
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.09
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze [(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 158073490) is [(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is COC1C[C@]2(C)C(=CCC3C4(C)CC[C@H](C)[C@](C)(OC)[C@@H]4CC[C@@]32C)C2CC(C)(C)CC[C@]12C(=O)O[C@@H]1OC(COCc2ccccc2)[C@H](NC(=O)CCCCCCCCCCC(=O)OCc2ccccc2)C(C)C1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2OC[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2C)C2OC(C)(C)OC21.

What is the InChIKey of [(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is UEXLYYMDODBOEY-UUNUFREMSA-N. The full InChI is InChI=1S/C94H133NO17/c1-61-47-49-90(9)73-46-45-69-70-53-88(5,6)51-52-94(70,75(99-13)54-92(69,11)91(73,10)50-48-74(90)93(61,12)100-14)87(98)110-85-80(62(2)78(71(107-85)59-101-55-65-35-25-21-26-36-65)95-76(96)43-33-19-17-15-16-18-20-34-44-77(97)103-57-67-39-29-23-30-40-67)108-86-83-82(111-89(7,8)112-83)81(64(4)106-86)109-84-63(3)79(104-58-68-41-31-24-32-42-68)72(60-105-84)102-56-66-37-27-22-28-38-66/h21-32,35-42,45,61-64,70-75,78-86H,15-20,33-34,43-44,46-60H2,1-14H3,(H,95,96)/t61-,62?,63?,64+,70?,71?,72+,73?,74+,75?,78+,79?,80?,81-,82?,83?,84-,85-,86-,90?,91-,92+,93-,94+/m0/s1.

What are the key properties of [(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

Where does this data come from?

All data for [(2S,5R)-4-methyl-5-[(12-oxo-12-phenylmethoxydodecanoyl)amino]-6-(phenylmethoxymethyl)-3-[[(4S,6R,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] (4aR,6aS,6bS,8aR,9S,10S)-5,9-dimethoxy-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 158073490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).