(3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one

C30H48O2 — CID 52950910

IUPAC(3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one
SMILESCC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)C(=O)C[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h18-19,21-23,31H,9-17H2,1-8H3/t19-,21+,22+,23+,27-,28-,29-,30+/m1/s1
InChIKeyPKZZYOJERITBAM-HBSCMMAFSA-N
MW440.71 g/mol
LogP7.35
Rot. Bonds

About (3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one

(3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one (PubChem CID 52950910) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one.

Molecular Properties

Compound Name(3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one
PubChem CID52950910
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one
SMILESCC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)C(=O)C[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h18-19,21-23,31H,9-17H2,1-8H3/t19-,21+,22+,23+,27-,28-,29-,30+/m1/s1
InChIKeyPKZZYOJERITBAM-HBSCMMAFSA-N
XLogP7.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one?
The IUPAC name of (3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one (CID 52950910) is (3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one.
What is the SMILES notation for (3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one?
The canonical SMILES for (3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one is CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)C(=O)C[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one?
The InChIKey is PKZZYOJERITBAM-HBSCMMAFSA-N. The full InChI is InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h18-19,21-23,31H,9-17H2,1-8H3/t19-,21+,22+,23+,27-,28-,29-,30+/m1/s1.
What are the key properties of (3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one?
(3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one has a molecular weight of 440.71 g/mol, XLogP of 7.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one is sourced from PubChem (CID 52950910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).