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

C30H50O2 — CID 162924434

IUPAC(3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
SMILESCC1(C)C2=CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(CO)CC[C@]5(C)CC[C@]34C)[C@H]2CC[C@@H]1O
InChIInChI=1S/C30H50O2/c1-25(2)20-8-10-22-28(5,21(20)9-11-24(25)32)15-17-30(7)23-18-26(3,19-31)12-13-27(23,4)14-16-29(22,30)6/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,26+,27+,28-,29+,30-/m0/s1
InChIKeyLMQGCNAOWXUOEU-AJZIJRCASA-N
MW442.73 g/mol
LogP7.14
Rot. Bonds1

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

(3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol (PubChem CID 162924434) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol.

Molecular Properties

Compound Name(3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
PubChem CID162924434
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
SMILESCC1(C)C2=CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(CO)CC[C@]5(C)CC[C@]34C)[C@H]2CC[C@@H]1O
InChIInChI=1S/C30H50O2/c1-25(2)20-8-10-22-28(5,21(20)9-11-24(25)32)15-17-30(7)23-18-26(3,19-31)12-13-27(23,4)14-16-29(22,30)6/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,26+,27+,28-,29+,30-/m0/s1
InChIKeyLMQGCNAOWXUOEU-AJZIJRCASA-N
XLogP7.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
CID 163058468
[(3R,6aR,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-yl] acetate
CID 163055510
(3S,8R,9R,10S,13S,14R,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162852827
(3S,8S,9R,10S,13S,14R,17S)-17-[(2S,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162988609
17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 14526446
(3S,8S,9R,10S,13S,14R,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162852828
(E,6S)-6-[(8R,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 5316176
(3S,8S,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162921108
(3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4,5-tetrol
CID 10624982
(2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162870958
11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one
CID 162860302
11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol
CID 162953157

Frequently Asked Questions

What is the IUPAC name of (3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol?
The IUPAC name of (3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol (CID 162924434) is (3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol.
What is the SMILES notation for (3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol?
The canonical SMILES for (3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol is CC1(C)C2=CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(CO)CC[C@]5(C)CC[C@]34C)[C@H]2CC[C@@H]1O.
What is the InChIKey of (3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol?
The InChIKey is LMQGCNAOWXUOEU-AJZIJRCASA-N. The full InChI is InChI=1S/C30H50O2/c1-25(2)20-8-10-22-28(5,21(20)9-11-24(25)32)15-17-30(7)23-18-26(3,19-31)12-13-27(23,4)14-16-29(22,30)6/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,26+,27+,28-,29+,30-/m0/s1.
What are the key properties of (3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol?
(3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol has a molecular weight of 442.73 g/mol, XLogP of 7.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol is sourced from PubChem (CID 162924434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).