[(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate

C39H56O2 — CID 91233497

About [(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate

[(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate (PubChem CID 91233497) has the molecular formula C39H56O2 and a molecular weight of 556.88 g/mol. Its IUPAC name is [(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate
• PubChem CID: 91233497
• Molecular Formula: C39H56O2
• Molecular Weight: 556.88 g/mol
• Exact Mass: 556.43
• IUPAC Name: [(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate
• SMILES: C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(OC(=O)C=Cc6ccccc6)C(C)(C)C5CC[C@]43C)[C@@H]2C1C
• InChI: InChI=1S/C39H56O2/c1-26-18-21-36(5)24-25-38(7)29(34(36)27(26)2)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-28-12-10-9-11-13-28/h9-14,17,27,29-32,34H,1,15-16,18-25H2,2-8H3/t27?,29-,30?,31?,32?,34+,36-,37+,38-,39-/m1/s1
• InChIKey: XZKITZWKPBZYMM-MXNOLLERSA-N
• XLogP: 10.29
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.88
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate?

The IUPAC name of [(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate (CID 91233497) is [(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate.

What is the SMILES notation for [(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate?

The canonical SMILES for [(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate is C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(OC(=O)C=Cc6ccccc6)C(C)(C)C5CC[C@]43C)[C@@H]2C1C.

What is the InChIKey of [(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate?

The InChIKey is XZKITZWKPBZYMM-MXNOLLERSA-N. The full InChI is InChI=1S/C39H56O2/c1-26-18-21-36(5)24-25-38(7)29(34(36)27(26)2)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-28-12-10-9-11-13-28/h9-14,17,27,29-32,34H,1,15-16,18-25H2,2-8H3/t27?,29-,30?,31?,32?,34+,36-,37+,38-,39-/m1/s1.

What are the key properties of [(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate?

[(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate has a molecular weight of 556.88 g/mol, XLogP of 10.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 91233497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).