(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol

C31H52O2 — CID 102021807

IUPAC(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
SMILESC[C@H](O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4
InChIInChI=1S/C31H52O2/c1-20(32)28(5)16-15-27(4)17-18-30(7)22-9-10-23-26(2,3)25(33)12-13-29(23,6)21(22)11-14-31(30,8)24(27)19-28/h20,23-25,32-33H,9-19H2,1-8H3/t20-,23-,24+,25-,27+,28+,29+,30+,31-/m0/s1
InChIKeySBFZUTXJWNRNLJ-MGFYGIEASA-N
MW456.76 g/mol
LogP7.67
Rot. Bonds1

About (3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol

(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol (PubChem CID 102021807) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is (3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol.

Molecular Properties

Compound Name(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
PubChem CID102021807
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
SMILESC[C@H](O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4
InChIInChI=1S/C31H52O2/c1-20(32)28(5)16-15-27(4)17-18-30(7)22-9-10-23-26(2,3)25(33)12-13-29(23,6)21(22)11-14-31(30,8)24(27)19-28/h20,23-25,32-33H,9-19H2,1-8H3/t20-,23-,24+,25-,27+,28+,29+,30+,31-/m0/s1
InChIKeySBFZUTXJWNRNLJ-MGFYGIEASA-N
XLogP7.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol with MolForge

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Related Compounds

(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1R)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 102021806
(3S,6aS,6bS,8aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 56928120
(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 11876210
(3R,4aS,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 7093736
(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 10343330
(2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
CID 73242192
4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-ol
CID 15559856
(3S,5R,10S,13R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3082207
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21155620
17-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 175886343
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124903226
(14R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71196171

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol?
The IUPAC name of (3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol (CID 102021807) is (3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol.
What is the SMILES notation for (3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol?
The canonical SMILES for (3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol is C[C@H](O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4.
What is the InChIKey of (3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol?
The InChIKey is SBFZUTXJWNRNLJ-MGFYGIEASA-N. The full InChI is InChI=1S/C31H52O2/c1-20(32)28(5)16-15-27(4)17-18-30(7)22-9-10-23-26(2,3)25(33)12-13-29(23,6)21(22)11-14-31(30,8)24(27)19-28/h20,23-25,32-33H,9-19H2,1-8H3/t20-,23-,24+,25-,27+,28+,29+,30+,31-/m0/s1.
What are the key properties of (3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol?
(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol has a molecular weight of 456.76 g/mol, XLogP of 7.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol is sourced from PubChem (CID 102021807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).