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

C30H50O2 — CID 163061896

IUPAC(3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one
SMILESC[C@@H]1[C@@H]2[C@@H]3C(=O)C[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]3(C)CC[C@@]2(C)CC[C@H]1C
InChIInChI=1S/C30H50O2/c1-18-9-12-27(5)15-16-30(8)25(24(27)19(18)2)20(31)17-22-28(6)13-11-23(32)26(3,4)21(28)10-14-29(22,30)7/h18-19,21-25,32H,9-17H2,1-8H3/t18-,19+,21-,22-,23+,24-,25+,27-,28-,29+,30+/m1/s1
InChIKeySBAHYKNARCOBND-VJZNBYASSA-N
MW442.73 g/mol
LogP7.28
Rot. Bonds

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

(3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one (PubChem CID 163061896) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one.

Molecular Properties

Compound Name(3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one
PubChem CID163061896
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one
SMILESC[C@@H]1[C@@H]2[C@@H]3C(=O)C[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]3(C)CC[C@@]2(C)CC[C@H]1C
InChIInChI=1S/C30H50O2/c1-18-9-12-27(5)15-16-30(8)25(24(27)19(18)2)20(31)17-22-28(6)13-11-23(32)26(3,4)21(28)10-14-29(22,30)7/h18-19,21-25,32H,9-17H2,1-8H3/t18-,19+,21-,22-,23+,24-,25+,27-,28-,29+,30+/m1/s1
InChIKeySBAHYKNARCOBND-VJZNBYASSA-N
XLogP7.28
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 ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

[(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-13-oxo-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl] acetate
CID 22215285
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one
CID 162938852
(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 142351133
methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate
CID 14287171
1-[(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone
CID 138113890
(1S,4R,5R,8S,10S,13R,14R,16R,17S,18S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 163075163
(6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
CID 129316884
3-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
CID 75111146
(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
CID 155513214
(3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol
CID 22294660
14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
CID 75069345
1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 15560607

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one?
The IUPAC name of (3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one (CID 163061896) is (3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one.
What is the SMILES notation for (3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one?
The canonical SMILES for (3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one is C[C@@H]1[C@@H]2[C@@H]3C(=O)C[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]3(C)CC[C@@]2(C)CC[C@H]1C.
What is the InChIKey of (3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one?
The InChIKey is SBAHYKNARCOBND-VJZNBYASSA-N. The full InChI is InChI=1S/C30H50O2/c1-18-9-12-27(5)15-16-30(8)25(24(27)19(18)2)20(31)17-22-28(6)13-11-23(32)26(3,4)21(28)10-14-29(22,30)7/h18-19,21-25,32H,9-17H2,1-8H3/t18-,19+,21-,22-,23+,24-,25+,27-,28-,29+,30+/m1/s1.
What are the key properties of (3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one?
(3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one has a molecular weight of 442.73 g/mol, XLogP of 7.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one is sourced from PubChem (CID 163061896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).