[(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate

C31H50O3 — CID 163005105

IUPAC[(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate
SMILESCC(=O)O[C@]12CCC(C)(C)C[C@@H]1[C@]1(C)CC[C@@]3(C)[C@H]4CCC(=O)[C@H](C)[C@@]4(C)CC[C@H]3[C@@]1(C)CC2
InChIInChI=1S/C31H50O3/c1-20-22(33)9-10-23-27(20,5)12-11-24-28(23,6)14-15-30(8)25-19-26(3,4)13-17-31(25,34-21(2)32)18-16-29(24,30)7/h20,23-25H,9-19H2,1-8H3/t20-,23-,24+,25+,27+,28-,29+,30-,31-/m0/s1
InChIKeyKCNYTMUVZKXHLE-HSCWFCKVSA-N
MW470.74 g/mol
LogP7.75
Rot. Bonds1

About [(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate

[(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate (PubChem CID 163005105) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is [(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate.

Molecular Properties

Compound Name[(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate
PubChem CID163005105
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name[(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate
SMILESCC(=O)O[C@]12CCC(C)(C)C[C@@H]1[C@]1(C)CC[C@@]3(C)[C@H]4CCC(=O)[C@H](C)[C@@]4(C)CC[C@H]3[C@@]1(C)CC2
InChIInChI=1S/C31H50O3/c1-20-22(33)9-10-23-27(20,5)12-11-24-28(23,6)14-15-30(8)25-19-26(3,4)13-17-31(25,34-21(2)32)18-16-29(24,30)7/h20,23-25H,9-19H2,1-8H3/t20-,23-,24+,25+,27+,28-,29+,30-,31-/m0/s1
InChIKeyKCNYTMUVZKXHLE-HSCWFCKVSA-N
XLogP7.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate?
The IUPAC name of [(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate (CID 163005105) is [(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate.
What is the SMILES notation for [(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate?
The canonical SMILES for [(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate is CC(=O)O[C@]12CCC(C)(C)C[C@@H]1[C@]1(C)CC[C@@]3(C)[C@H]4CCC(=O)[C@H](C)[C@@]4(C)CC[C@H]3[C@@]1(C)CC2.
What is the InChIKey of [(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate?
The InChIKey is KCNYTMUVZKXHLE-HSCWFCKVSA-N. The full InChI is InChI=1S/C31H50O3/c1-20-22(33)9-10-23-27(20,5)12-11-24-28(23,6)14-15-30(8)25-19-26(3,4)13-17-31(25,34-21(2)32)18-16-29(24,30)7/h20,23-25H,9-19H2,1-8H3/t20-,23-,24+,25+,27+,28-,29+,30-,31-/m0/s1.
What are the key properties of [(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate?
[(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate has a molecular weight of 470.74 g/mol, XLogP of 7.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate is sourced from PubChem (CID 163005105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).