(3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one

C30H50O4 — CID 102194704

IUPAC(3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one
SMILESCC1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C(=O)[C@]3(O)[C@@H]2C1
InChIInChI=1S/C30H50O4/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-18-25(3,4)20(31)10-11-27(18,6)22(28)21(32)23(33)30(29,34)19(26)17-24/h18-22,31-32,34H,9-17H2,1-8H3/t18-,19+,20-,21-,22+,26+,27-,28+,29-,30+/m0/s1
InChIKeyQNVFCCSSSKMUIH-IQYDIXLTSA-N
MW474.73 g/mol
LogP5.51
Rot. Bonds

About (3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one

(3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one (PubChem CID 102194704) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one.

Molecular Properties

Compound Name(3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one
PubChem CID102194704
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one
SMILESCC1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C(=O)[C@]3(O)[C@@H]2C1
InChIInChI=1S/C30H50O4/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-18-25(3,4)20(31)10-11-27(18,6)22(28)21(32)23(33)30(29,34)19(26)17-24/h18-22,31-32,34H,9-17H2,1-8H3/t18-,19+,20-,21-,22+,26+,27-,28+,29-,30+/m0/s1
InChIKeyQNVFCCSSSKMUIH-IQYDIXLTSA-N
XLogP5.51
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one?
The IUPAC name of (3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one (CID 102194704) is (3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one.
What is the SMILES notation for (3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one?
The canonical SMILES for (3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one is CC1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C(=O)[C@]3(O)[C@@H]2C1.
What is the InChIKey of (3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one?
The InChIKey is QNVFCCSSSKMUIH-IQYDIXLTSA-N. The full InChI is InChI=1S/C30H50O4/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-18-25(3,4)20(31)10-11-27(18,6)22(28)21(32)23(33)30(29,34)19(26)17-24/h18-22,31-32,34H,9-17H2,1-8H3/t18-,19+,20-,21-,22+,26+,27-,28+,29-,30+/m0/s1.
What are the key properties of (3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one?
(3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one has a molecular weight of 474.73 g/mol, XLogP of 5.51, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one is sourced from PubChem (CID 102194704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).