(4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one

C31H50O4 — CID 162860340

IUPAC(4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
SMILESCO[C@@H]1C(O)=C2[C@H]3[C@H](C)[C@@H](C)CC[C@@]3(C)CC[C@]2(C)[C@@]2(C)CC[C@@H]3[C@@](C)(CCC(=O)[C@@]3(C)CO)[C@H]12
InChIInChI=1S/C31H50O4/c1-18-9-12-27(3)15-16-30(6)23(22(27)19(18)2)24(34)25(35-8)26-28(4)13-11-21(33)29(5,17-32)20(28)10-14-31(26,30)7/h18-20,22,25-26,32,34H,9-17H2,1-8H3/t18-,19+,20+,22+,25+,26-,27-,28+,29-,30-,31-/m0/s1
InChIKeyYPWRVIJLRQKSJU-JJBUUWLLSA-N
MW486.74 g/mol
LogP6.72
Rot. Bonds2

About (4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one

(4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one (PubChem CID 162860340) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is (4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one.

Molecular Properties

Compound Name(4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
PubChem CID162860340
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Name(4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
SMILESCO[C@@H]1C(O)=C2[C@H]3[C@H](C)[C@@H](C)CC[C@@]3(C)CC[C@]2(C)[C@@]2(C)CC[C@@H]3[C@@](C)(CCC(=O)[C@@]3(C)CO)[C@H]12
InChIInChI=1S/C31H50O4/c1-18-9-12-27(3)15-16-30(6)23(22(27)19(18)2)24(34)25(35-8)26-28(4)13-11-21(33)29(5,17-32)20(28)10-14-31(26,30)7/h18-20,22,25-26,32,34H,9-17H2,1-8H3/t18-,19+,20+,22+,25+,26-,27-,28+,29-,30-,31-/m0/s1
InChIKeyYPWRVIJLRQKSJU-JJBUUWLLSA-N
XLogP6.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one with MolForge

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Related Compounds

[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate
CID 162893200
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
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
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CID 102509764
(1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione
CID 101485480
butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate
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14-hydroperoxy-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 85200569
methyl (1R,2R,4S,4aR,6aS,6aS,6bR,8aS,9R,12aR,14bS)-4-acetyloxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate
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(14-hydroperoxy-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-yl) acetate
CID 76806424
(4S,5R,8S,9S,10S,11S,14R)-17-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-11-hydroxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
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(4S,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,12,12a,14,14a-decahydro-1H-picen-3-one
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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one?
The IUPAC name of (4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one (CID 162860340) is (4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one.
What is the SMILES notation for (4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one?
The canonical SMILES for (4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one is CO[C@@H]1C(O)=C2[C@H]3[C@H](C)[C@@H](C)CC[C@@]3(C)CC[C@]2(C)[C@@]2(C)CC[C@@H]3[C@@](C)(CCC(=O)[C@@]3(C)CO)[C@H]12.
What is the InChIKey of (4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one?
The InChIKey is YPWRVIJLRQKSJU-JJBUUWLLSA-N. The full InChI is InChI=1S/C31H50O4/c1-18-9-12-27(3)15-16-30(6)23(22(27)19(18)2)24(34)25(35-8)26-28(4)13-11-21(33)29(5,17-32)20(28)10-14-31(26,30)7/h18-20,22,25-26,32,34H,9-17H2,1-8H3/t18-,19+,20+,22+,25+,26-,27-,28+,29-,30-,31-/m0/s1.
What are the key properties of (4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one?
(4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one has a molecular weight of 486.74 g/mol, XLogP of 6.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one is sourced from PubChem (CID 162860340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).