(2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C22H35Cl — CID 70572439

IUPAC(2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)CC1Cl
InChIInChI=1S/C22H35Cl/c1-4-6-15-14-22(3)16(13-20(15)23)8-9-17-18-7-5-11-21(18,2)12-10-19(17)22/h4,15-20H,1,5-14H2,2-3H3/t15-,16+,17+,18+,19+,20?,21+,22+/m1/s1
InChIKeyOMIXYTKCEXBXDQ-COMGZXESSA-N
MW334.98 g/mol
LogP6.83
Rot. Bonds2

About (2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 70572439) has the molecular formula C22H35Cl and a molecular weight of 334.98 g/mol. Its IUPAC name is (2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID70572439
Molecular FormulaC22H35Cl
Molecular Weight334.98 g/mol
Exact Mass334.24
IUPAC Name(2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)CC1Cl
InChIInChI=1S/C22H35Cl/c1-4-6-15-14-22(3)16(13-20(15)23)8-9-17-18-7-5-11-21(18,2)12-10-19(17)22/h4,15-20H,1,5-14H2,2-3H3/t15-,16+,17+,18+,19+,20?,21+,22+/m1/s1
InChIKeyOMIXYTKCEXBXDQ-COMGZXESSA-N
XLogP6.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.98
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 52947587
(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 22858129
(3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline
CID 66709440
(5S,9S,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144770420
3-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 123606808
(5S,8R,10R,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90350243
(3R,5R,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11877123
[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanol
CID 174877315
(3S,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride
CID 86582927
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 70572439) is (2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C=CC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)CC1Cl.
What is the InChIKey of (2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is OMIXYTKCEXBXDQ-COMGZXESSA-N. The full InChI is InChI=1S/C22H35Cl/c1-4-6-15-14-22(3)16(13-20(15)23)8-9-17-18-7-5-11-21(18,2)12-10-19(17)22/h4,15-20H,1,5-14H2,2-3H3/t15-,16+,17+,18+,19+,20?,21+,22+/m1/s1.
What are the key properties of (2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 334.98 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 70572439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).