[(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate

C31H40O4 — CID 118404334

IUPAC[(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate
SMILESCC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC=O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C31H40O4/c1-19-21-8-9-24-29(5,22(21)16-23(34)26(19)35-18-32)13-15-31(7)25-17-28(4,20(2)33)11-10-27(25,3)12-14-30(24,31)6/h8-9,16,18,25H,10-15,17H2,1-7H3/t25-,27-,28-,29+,30-,31+/m1/s1
InChIKeyLNYXAQRGNFQEHO-WYUYVVTISA-N
MW476.66 g/mol
LogP6.82
Rot. Bonds3

About [(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate

[(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate (PubChem CID 118404334) has the molecular formula C31H40O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is [(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate.

Molecular Properties

Compound Name[(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate
PubChem CID118404334
Molecular FormulaC31H40O4
Molecular Weight476.66 g/mol
Exact Mass476.29
IUPAC Name[(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate
SMILESCC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC=O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C31H40O4/c1-19-21-8-9-24-29(5,22(21)16-23(34)26(19)35-18-32)13-15-31(7)25-17-28(4,20(2)33)11-10-27(25,3)12-14-30(24,31)6/h8-9,16,18,25H,10-15,17H2,1-7H3/t25-,27-,28-,29+,30-,31+/m1/s1
InChIKeyLNYXAQRGNFQEHO-WYUYVVTISA-N
XLogP6.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate?
The IUPAC name of [(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate (CID 118404334) is [(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate.
What is the SMILES notation for [(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate?
The canonical SMILES for [(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate is CC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC=O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of [(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate?
The InChIKey is LNYXAQRGNFQEHO-WYUYVVTISA-N. The full InChI is InChI=1S/C31H40O4/c1-19-21-8-9-24-29(5,22(21)16-23(34)26(19)35-18-32)13-15-31(7)25-17-28(4,20(2)33)11-10-27(25,3)12-14-30(24,31)6/h8-9,16,18,25H,10-15,17H2,1-7H3/t25-,27-,28-,29+,30-,31+/m1/s1.
What are the key properties of [(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate?
[(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate has a molecular weight of 476.66 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate is sourced from PubChem (CID 118404334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).