benzyl (4aS,6aS,6bR,12aS)-10-[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-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

C64H82O7 — CID 174061915

About benzyl (4aS,6aS,6bR,12aS)-10-[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-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]-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 174061915) has the molecular formula C64H82O7 and a molecular weight of 963.35 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]-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]-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: 174061915
• Molecular Formula: C64H82O7
• Molecular Weight: 963.35 g/mol
• Exact Mass: 962.61
• IUPAC Name: benzyl (4aS,6aS,6bR,12aS)-10-[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-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@@H]6OC(COCc7ccccc7)[C@@H](OCc7ccccc7)C(O)C6OCc6ccccc6)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C64H82O7/c1-59(2)34-36-64(58(66)70-42-47-26-18-11-19-27-47)37-35-62(6)48(50(64)38-59)28-29-53-61(5)32-30-49(60(3,4)52(61)31-33-63(53,62)7)55-57(69-41-46-24-16-10-17-25-46)54(65)56(68-40-45-22-14-9-15-23-45)51(71-55)43-67-39-44-20-12-8-13-21-44/h8-28,49-57,65H,29-43H2,1-7H3/t49?,50?,51?,52?,53?,54?,55-,56+,57?,61-,62+,63+,64-/m0/s1
• InChIKey: SWDPQXNWRRZQIJ-LEMQAQMQSA-N
• XLogP: 13.66
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.35
LogP ≤ 5	13.66
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]-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]-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 174061915) is benzyl (4aS,6aS,6bR,12aS)-10-[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-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]-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]-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@@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]-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 SWDPQXNWRRZQIJ-LEMQAQMQSA-N. The full InChI is InChI=1S/C64H82O7/c1-59(2)34-36-64(58(66)70-42-47-26-18-11-19-27-47)37-35-62(6)48(50(64)38-59)28-29-53-61(5)32-30-49(60(3,4)52(61)31-33-63(53,62)7)55-57(69-41-46-24-16-10-17-25-46)54(65)56(68-40-45-22-14-9-15-23-45)51(71-55)43-67-39-44-20-12-8-13-21-44/h8-28,49-57,65H,29-43H2,1-7H3/t49?,50?,51?,52?,53?,54?,55-,56+,57?,61-,62+,63+,64-/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]-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]-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 963.35 g/mol, XLogP of 13.66, 14 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]-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 174061915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).