benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C65H84O7 — CID 174062051

About benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 174062051) has the molecular formula C65H84O7 and a molecular weight of 977.38 g/mol. Its IUPAC name is benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 174062051
• Molecular Formula: C65H84O7
• Molecular Weight: 977.38 g/mol
• Exact Mass: 976.62
• IUPAC Name: benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(C[C@@H]6OC(COCc7ccccc7)[C@@H](OCc7ccccc7)C(O)C6OCc6ccccc6)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C65H84O7/c1-60(2)34-36-65(59(67)71-43-48-26-18-11-19-27-48)37-35-63(6)50(51(65)39-60)28-29-55-62(5)32-30-49(61(3,4)54(62)31-33-64(55,63)7)38-52-57(69-41-46-22-14-9-15-23-46)56(66)58(70-42-47-24-16-10-17-25-47)53(72-52)44-68-40-45-20-12-8-13-21-45/h8-28,49,51-58,66H,29-44H2,1-7H3/t49?,51?,52-,53?,54?,55?,56?,57?,58+,62-,63+,64+,65-/m0/s1
• InChIKey: GUZIPUDFTCTTHP-VXLMLMOESA-N
• XLogP: 14.05
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.38
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 174062051) is benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(C[C@@H]6OC(COCc7ccccc7)[C@@H](OCc7ccccc7)C(O)C6OCc6ccccc6)C(C)(C)C5CC[C@]43C)C2C1.

What is the InChIKey of benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is GUZIPUDFTCTTHP-VXLMLMOESA-N. The full InChI is InChI=1S/C65H84O7/c1-60(2)34-36-65(59(67)71-43-48-26-18-11-19-27-48)37-35-63(6)50(51(65)39-60)28-29-55-62(5)32-30-49(61(3,4)54(62)31-33-64(55,63)7)38-52-57(69-41-46-22-14-9-15-23-46)56(66)58(70-42-47-24-16-10-17-25-47)53(72-52)44-68-40-45-20-12-8-13-21-45/h8-28,49,51-58,66H,29-44H2,1-7H3/t49?,51?,52-,53?,54?,55?,56?,57?,58+,62-,63+,64+,65-/m0/s1.

What are the key properties of benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 977.38 g/mol, XLogP of 14.05, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 174062051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).