(4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

C30H50O2 — CID 44575289

IUPAC(4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
SMILESC[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-28(29,6)22(27)17-24(32)30(19,21)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21-,22-,23+,24+,26+,27-,28+,29-,30+/m0/s1
InChIKeyXQXFFCSBDOSAPS-KGPBRHCZSA-N
MW442.73 g/mol
LogP7.43
Rot. Bonds

About (4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

(4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one (PubChem CID 44575289) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one.

Molecular Properties

Compound Name(4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
PubChem CID44575289
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
SMILESC[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-28(29,6)22(27)17-24(32)30(19,21)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21-,22-,23+,24+,26+,27-,28+,29-,30+/m0/s1
InChIKeyXQXFFCSBDOSAPS-KGPBRHCZSA-N
XLogP7.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one?
The IUPAC name of (4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one (CID 44575289) is (4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one.
What is the SMILES notation for (4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one?
The canonical SMILES for (4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one is C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C.
What is the InChIKey of (4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one?
The InChIKey is XQXFFCSBDOSAPS-KGPBRHCZSA-N. The full InChI is InChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-28(29,6)22(27)17-24(32)30(19,21)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21-,22-,23+,24+,26+,27-,28+,29-,30+/m0/s1.
What are the key properties of (4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one?
(4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one has a molecular weight of 442.73 g/mol, XLogP of 7.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one is sourced from PubChem (CID 44575289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).