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

C27H47ClO — CID 57319926

IUPAC(8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@]3(Cl)CC[C@]12C
InChIInChI=1S/C27H47ClO/c1-18(2)7-6-8-19(3)22-11-12-23-24-10-9-20-17-21(29)13-14-26(20,5)27(24,28)16-15-25(22,23)4/h18-24,29H,6-17H2,1-5H3/t19-,20?,21?,22-,23+,24+,25-,26+,27-/m1/s1
InChIKeyAHDPTXUZNBOJOL-QPYNUDEISA-N
MW423.13 g/mol
LogP7.83
Rot. Bonds5

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

(8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 57319926) has the molecular formula C27H47ClO and a molecular weight of 423.13 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID57319926
Molecular FormulaC27H47ClO
Molecular Weight423.13 g/mol
Exact Mass422.33
IUPAC Name(8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@]3(Cl)CC[C@]12C
InChIInChI=1S/C27H47ClO/c1-18(2)7-6-8-19(3)22-11-12-23-24-10-9-20-17-21(29)13-14-26(20,5)27(24,28)16-15-25(22,23)4/h18-24,29H,6-17H2,1-5H3/t19-,20?,21?,22-,23+,24+,25-,26+,27-/m1/s1
InChIKeyAHDPTXUZNBOJOL-QPYNUDEISA-N
XLogP7.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.13
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447
(3R,5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45044206
(1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol
CID 165416361
18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid
CID 54504785
(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 57268413
3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 3552843
(3S,5S,8S,9S,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 22294405
(3R,5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 125031477
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-propoxypropane
CID 69168819
(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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 57319926) is (8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@]3(Cl)CC[C@]12C.
What is the InChIKey of (8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is AHDPTXUZNBOJOL-QPYNUDEISA-N. The full InChI is InChI=1S/C27H47ClO/c1-18(2)7-6-8-19(3)22-11-12-23-24-10-9-20-17-21(29)13-14-26(20,5)27(24,28)16-15-25(22,23)4/h18-24,29H,6-17H2,1-5H3/t19-,20?,21?,22-,23+,24+,25-,26+,27-/m1/s1.
What are the key properties of (8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 423.13 g/mol, XLogP of 7.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 57319926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).