(3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen

C27H50O — CID 171817052

IUPAC(3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen
SMILESCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CC[C@H]([C@H](C)CCCC(C)C)[C@H]4CCC32)C1.[H][H].[H][H]
InChIInChI=1S/C27H46O.2H2/c1-18(2)7-6-8-19(3)22-11-12-24-23(22)13-14-26-25(24)10-9-20-17-21(28-5)15-16-27(20,26)4;;/h9,18-19,21-26H,6-8,10-17H2,1-5H3;2*1H/t19-,21+,22-,23-,24?,25+,26?,27+;;/m1../s1
InChIKeyVQDGVWYKPGSHRC-MXGQSHRTSA-N
MW390.70 g/mol
LogP8.14
Rot. Bonds6

About (3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen

(3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen (PubChem CID 171817052) has the molecular formula C27H50O and a molecular weight of 390.70 g/mol. Its IUPAC name is (3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen.

Molecular Properties

Compound Name(3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen
PubChem CID171817052
Molecular FormulaC27H50O
Molecular Weight390.70 g/mol
Exact Mass390.39
IUPAC Name(3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen
SMILESCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CC[C@H]([C@H](C)CCCC(C)C)[C@H]4CCC32)C1.[H][H].[H][H]
InChIInChI=1S/C27H46O.2H2/c1-18(2)7-6-8-19(3)22-11-12-24-23(22)13-14-26-25(24)10-9-20-17-21(28-5)15-16-27(20,26)4;;/h9,18-19,21-26H,6-8,10-17H2,1-5H3;2*1H/t19-,21+,22-,23-,24?,25+,26?,27+;;/m1../s1
InChIKeyVQDGVWYKPGSHRC-MXGQSHRTSA-N
XLogP8.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen with MolForge

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Related Compounds

[10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate
CID 54321466
[(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate
CID 129259219
3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118134918
(3S,8S,10R,13R,17S)-3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 130281165
tert-butyl N-[3-[[(3S,8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 122591570
3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91692095
N,4-dimethylaniline;(10R,13R)-3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54136129
(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028670
(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 167511337
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 174294068
O-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hydroxylamine
CID 169007969
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 124916490

Frequently Asked Questions

What is the IUPAC name of (3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen?
The IUPAC name of (3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen (CID 171817052) is (3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen.
What is the SMILES notation for (3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen?
The canonical SMILES for (3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen is CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CC[C@H]([C@H](C)CCCC(C)C)[C@H]4CCC32)C1.[H][H].[H][H].
What is the InChIKey of (3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen?
The InChIKey is VQDGVWYKPGSHRC-MXGQSHRTSA-N. The full InChI is InChI=1S/C27H46O.2H2/c1-18(2)7-6-8-19(3)22-11-12-24-23(22)13-14-26-25(24)10-9-20-17-21(28-5)15-16-27(20,26)4;;/h9,18-19,21-26H,6-8,10-17H2,1-5H3;2*1H/t19-,21+,22-,23-,24?,25+,26?,27+;;/m1../s1.
What are the key properties of (3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen?
(3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen has a molecular weight of 390.70 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen is sourced from PubChem (CID 171817052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).