(4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile

C32H47NO3 — CID 70811993

IUPAC(4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
SMILESC[C@@H]1C(O)=C(C#N)C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(CCCO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C32H47NO3/c1-20-22-8-10-30(5)25(29(22,4)17-21(19-33)27(20)36)16-24(35)26-23-18-28(2,3)11-13-32(23,9-7-15-34)14-12-31(26,30)6/h16,20,22-23,26,34,36H,7-15,17-18H2,1-6H3/t20-,22-,23?,26?,29-,30+,31+,32+/m0/s1
InChIKeyQHRFLMCYCJXAKJ-WGEFVLAJSA-N
MW493.73 g/mol
LogP7.30
Rot. Bonds3

About (4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile

(4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile (PubChem CID 70811993) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is (4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile.

Molecular Properties

Compound Name(4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
PubChem CID70811993
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Name(4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
SMILESC[C@@H]1C(O)=C(C#N)C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(CCCO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C32H47NO3/c1-20-22-8-10-30(5)25(29(22,4)17-21(19-33)27(20)36)16-24(35)26-23-18-28(2,3)11-13-32(23,9-7-15-34)14-12-31(26,30)6/h16,20,22-23,26,34,36H,7-15,17-18H2,1-6H3/t20-,22-,23?,26?,29-,30+,31+,32+/m0/s1
InChIKeyQHRFLMCYCJXAKJ-WGEFVLAJSA-N
XLogP7.30
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile with MolForge

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Related Compounds

(4S,4aS,6aS,6bR,8aR,14bR)-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546389
(6aS,6bR,8aR,14bS)-8a-(3-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 166848862
(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde
CID 123530548
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 10744218
ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate
CID 70812027
3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate
CID 88949033
(4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-11-cyano-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-N-(2,2,2-trifluoroethyl)-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 138654054
(1S,2R,5R,15S,23R)-5-(2-hydroxyethyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 126683474
3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide
CID 138568118
(4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546195
4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 77136577
3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-N-(oxetan-3-yl)propanamide
CID 66546388

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile?
The IUPAC name of (4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile (CID 70811993) is (4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile.
What is the SMILES notation for (4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile?
The canonical SMILES for (4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile is C[C@@H]1C(O)=C(C#N)C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(CCCO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile?
The InChIKey is QHRFLMCYCJXAKJ-WGEFVLAJSA-N. The full InChI is InChI=1S/C32H47NO3/c1-20-22-8-10-30(5)25(29(22,4)17-21(19-33)27(20)36)16-24(35)26-23-18-28(2,3)11-13-32(23,9-7-15-34)14-12-31(26,30)6/h16,20,22-23,26,34,36H,7-15,17-18H2,1-6H3/t20-,22-,23?,26?,29-,30+,31+,32+/m0/s1.
What are the key properties of (4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile?
(4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile has a molecular weight of 493.73 g/mol, XLogP of 7.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile is sourced from PubChem (CID 70811993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).