(4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol

C24H46O2 — CID 156740871

IUPAC(4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol
SMILESC.CCCC1[C@@H]2CCC3CC(=O)CC[C@]3(C)C2CC[C@]1(C)C(C)C.CO
InChIInChI=1S/C22H38O.CH4O.CH4/c1-6-7-19-18-9-8-16-14-17(23)10-12-22(16,5)20(18)11-13-21(19,4)15(2)3;1-2;/h15-16,18-20H,6-14H2,1-5H3;2H,1H3;1H4/t16?,18-,19?,20?,21+,22-;;/m0../s1
InChIKeyDRUTUOUQDYXAGL-RGSXXVEYSA-N
MW366.63 g/mol
LogP6.51
Rot. Bonds3

About (4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol

(4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol (PubChem CID 156740871) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is (4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol.

Molecular Properties

Compound Name(4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol
PubChem CID156740871
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Name(4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol
SMILESC.CCCC1[C@@H]2CCC3CC(=O)CC[C@]3(C)C2CC[C@]1(C)C(C)C.CO
InChIInChI=1S/C22H38O.CH4O.CH4/c1-6-7-19-18-9-8-16-14-17(23)10-12-22(16,5)20(18)11-13-21(19,4)15(2)3;1-2;/h15-16,18-20H,6-14H2,1-5H3;2H,1H3;1H4/t16?,18-,19?,20?,21+,22-;;/m0../s1
InChIKeyDRUTUOUQDYXAGL-RGSXXVEYSA-N
XLogP6.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol with MolForge

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Related Compounds

(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 118905300
(1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one
CID 166648861
(5S,8R,9S,10S,13R,14S,17R)-17-butan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70537404
ethane;(8S)-17-(2-hydroxypropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane
CID 171642652
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 22211699
(5R,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 86289620
(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 155798002
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol?
The IUPAC name of (4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol (CID 156740871) is (4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol.
What is the SMILES notation for (4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol?
The canonical SMILES for (4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol is C.CCCC1[C@@H]2CCC3CC(=O)CC[C@]3(C)C2CC[C@]1(C)C(C)C.CO.
What is the InChIKey of (4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol?
The InChIKey is DRUTUOUQDYXAGL-RGSXXVEYSA-N. The full InChI is InChI=1S/C22H38O.CH4O.CH4/c1-6-7-19-18-9-8-16-14-17(23)10-12-22(16,5)20(18)11-13-21(19,4)15(2)3;1-2;/h15-16,18-20H,6-14H2,1-5H3;2H,1H3;1H4/t16?,18-,19?,20?,21+,22-;;/m0../s1.
What are the key properties of (4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol?
(4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol has a molecular weight of 366.63 g/mol, XLogP of 6.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol is sourced from PubChem (CID 156740871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).