(3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C27H46ClNO3 — CID 99600469

IUPAC(3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@@]4(Cl)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46ClNO3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29(31)32)27(28)16-19(30)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,30H,6-16H2,1-5H3/t18-,19-,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1
InChIKeyJQQAXXNZGKFEGG-OYYOEVTJSA-N
MW468.12 g/mol
LogP7.09
Rot. Bonds6

About (3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 99600469) has the molecular formula C27H46ClNO3 and a molecular weight of 468.12 g/mol. Its IUPAC name is (3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID99600469
Molecular FormulaC27H46ClNO3
Molecular Weight468.12 g/mol
Exact Mass467.32
IUPAC Name(3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@@]4(Cl)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46ClNO3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29(31)32)27(28)16-19(30)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,30H,6-16H2,1-5H3/t18-,19-,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1
InChIKeyJQQAXXNZGKFEGG-OYYOEVTJSA-N
XLogP7.09
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.12
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

[(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030702
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 13247303
(1S,2R,5S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 6453234
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-propoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 57179331
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 10993152
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-(77Br)bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 162480762
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 15053841

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 99600469) is (3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@@]4(Cl)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is JQQAXXNZGKFEGG-OYYOEVTJSA-N. The full InChI is InChI=1S/C27H46ClNO3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29(31)32)27(28)16-19(30)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,30H,6-16H2,1-5H3/t18-,19-,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1.
What are the key properties of (3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 468.12 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 99600469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).