(4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

C30H48O3 — CID 24814450

IUPAC(4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
SMILESCC1(C)C[C@H]2C3=C[C@H](O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C30H48O3/c1-25(2)16-19-18-15-20(31)24-28(6)11-10-22(32)26(3,4)21(28)9-12-30(24,8)29(18,7)14-13-27(19,5)17-23(25)33/h15,19-21,23-24,31,33H,9-14,16-17H2,1-8H3/t19-,20-,21-,23-,24+,27-,28-,29+,30+/m0/s1
InChIKeySJSQJWPYOVMRAP-QAJZNANDSA-N
MW456.71 g/mol
LogP6.32
Rot. Bonds

About (4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

(4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one (PubChem CID 24814450) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one.

Molecular Properties

Compound Name(4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
PubChem CID24814450
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
SMILESCC1(C)C[C@H]2C3=C[C@H](O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C30H48O3/c1-25(2)16-19-18-15-20(31)24-28(6)11-10-22(32)26(3,4)21(28)9-12-30(24,8)29(18,7)14-13-27(19,5)17-23(25)33/h15,19-21,23-24,31,33H,9-14,16-17H2,1-8H3/t19-,20-,21-,23-,24+,27-,28-,29+,30+/m0/s1
InChIKeySJSQJWPYOVMRAP-QAJZNANDSA-N
XLogP6.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one?
The IUPAC name of (4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one (CID 24814450) is (4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one.
What is the SMILES notation for (4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one?
The canonical SMILES for (4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one is CC1(C)C[C@H]2C3=C[C@H](O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@@H]1O.
What is the InChIKey of (4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one?
The InChIKey is SJSQJWPYOVMRAP-QAJZNANDSA-N. The full InChI is InChI=1S/C30H48O3/c1-25(2)16-19-18-15-20(31)24-28(6)11-10-22(32)26(3,4)21(28)9-12-30(24,8)29(18,7)14-13-27(19,5)17-23(25)33/h15,19-21,23-24,31,33H,9-14,16-17H2,1-8H3/t19-,20-,21-,23-,24+,27-,28-,29+,30+/m0/s1.
What are the key properties of (4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one?
(4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one has a molecular weight of 456.71 g/mol, XLogP of 6.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one is sourced from PubChem (CID 24814450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).