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

C21H31ClO — CID 59976971

IUPAC(3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=C=C1CCC2C3CC[C@]4(Cl)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C21H31ClO/c1-4-14-5-6-17-16-8-12-21(22)13-15(23)7-11-20(21,3)18(16)9-10-19(14,17)2/h15-18,23H,1,5-13H2,2-3H3/t15-,16?,17?,18?,19+,20+,21-/m0/s1
InChIKeyMPJFBAYEJBQWPD-OMCODTPKSA-N
MW334.93 g/mol
LogP5.46
Rot. Bonds

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

(3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 59976971) has the molecular formula C21H31ClO and a molecular weight of 334.93 g/mol. Its IUPAC name is (3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID59976971
Molecular FormulaC21H31ClO
Molecular Weight334.93 g/mol
Exact Mass334.21
IUPAC Name(3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=C=C1CCC2C3CC[C@]4(Cl)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C21H31ClO/c1-4-14-5-6-17-16-8-12-21(22)13-15(23)7-11-20(21,3)18(16)9-10-19(14,17)2/h15-18,23H,1,5-13H2,2-3H3/t15-,16?,17?,18?,19+,20+,21-/m0/s1
InChIKeyMPJFBAYEJBQWPD-OMCODTPKSA-N
XLogP5.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.93
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 59976971) is (3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C=C1CCC2C3CC[C@]4(Cl)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is MPJFBAYEJBQWPD-OMCODTPKSA-N. The full InChI is InChI=1S/C21H31ClO/c1-4-14-5-6-17-16-8-12-21(22)13-15(23)7-11-20(21,3)18(16)9-10-19(14,17)2/h15-18,23H,1,5-13H2,2-3H3/t15-,16?,17?,18?,19+,20+,21-/m0/s1.
What are the key properties of (3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 334.93 g/mol, XLogP of 5.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 59976971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).