[(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate

C41H64O7 — CID 59617483

About [(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate

[(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 59617483) has the molecular formula C41H64O7 and a molecular weight of 668.96 g/mol. Its IUPAC name is [(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 59617483
• Molecular Formula: C41H64O7
• Molecular Weight: 668.96 g/mol
• Exact Mass: 668.47
• IUPAC Name: [(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)C[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
• InChI: InChI=1S/C41H64O7/c1-11-24(3)29(44)19-27-34(48-35(47)25(4)12-2)41(23-43)28(20-36(27,5)6)26-13-14-31-37(7)17-16-32(45)38(8,22-42)30(37)15-18-39(31,9)40(26,10)21-33(41)46/h11-13,27-28,30-34,42-43,45-46H,14-23H2,1-10H3/b24-11-,25-12-/t27-,28?,30?,31?,32-,33+,34-,37-,38+,39+,40+,41-/m0/s1
• InChIKey: BPWOGDHKUQQIBE-AYMCIHARSA-N
• XLogP: 6.72
• TPSA: 124.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.96
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate (CID 59617483) is [(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)C[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O.

What is the InChIKey of [(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is BPWOGDHKUQQIBE-AYMCIHARSA-N. The full InChI is InChI=1S/C41H64O7/c1-11-24(3)29(44)19-27-34(48-35(47)25(4)12-2)41(23-43)28(20-36(27,5)6)26-13-14-31-37(7)17-16-32(45)38(8,22-42)30(37)15-18-39(31,9)40(26,10)21-33(41)46/h11-13,27-28,30-34,42-43,45-46H,14-23H2,1-10H3/b24-11-,25-12-/t27-,28?,30?,31?,32-,33+,34-,37-,38+,39+,40+,41-/m0/s1.

What are the key properties of [(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate?

[(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 668.96 g/mol, XLogP of 6.72, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 59617483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).