(3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C27H44ClNO2 — CID 11944774

IUPAC(3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC([N+](=O)[O-])=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C27H44ClNO2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29(30)31)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-23H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23+,26+,27+/m0/s1
InChIKeyAARKHEFUGCKAGW-PVOGHPPASA-N
MW450.11 g/mol
LogP8.24
Rot. Bonds6

About (3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 11944774) has the molecular formula C27H44ClNO2 and a molecular weight of 450.11 g/mol. Its IUPAC name is (3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID11944774
Molecular FormulaC27H44ClNO2
Molecular Weight450.11 g/mol
Exact Mass449.31
IUPAC Name(3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC([N+](=O)[O-])=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C27H44ClNO2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29(30)31)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-23H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23+,26+,27+/m0/s1
InChIKeyAARKHEFUGCKAGW-PVOGHPPASA-N
XLogP8.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.11
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 11834643
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99571721
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrate
CID 14769468
[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868240
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99565236
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125029839
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99574950
(8S,10R,13R,17R)-3-chloro-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]phenanthrene
CID 163850363
3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 558099
3-chloro-10,13-dimethyl-17-(7-methyloctan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 123456030
(3R,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]phenanthrene-3,6-diol
CID 70544432
(8S,9S,10R,13R,14S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990752

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 11944774) is (3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC([N+](=O)[O-])=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is AARKHEFUGCKAGW-PVOGHPPASA-N. The full InChI is InChI=1S/C27H44ClNO2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29(30)31)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-23H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23+,26+,27+/m0/s1.
What are the key properties of (3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 450.11 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9R,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 11944774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).