(3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane

C45H70Cl2O4 — CID 159988918

IUPAC(3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
SMILESC/C=C1/CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@@H](Cl)CC1[C@H]1OC(C)(C)O[C@H]31.C/C=C1/CCC2C3C(O)[C@H](O)C4C[C@H](Cl)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C24H37ClO2.C21H33ClO2/c1-6-14-7-8-16-19-17(10-12-23(14,16)4)24(5)11-9-15(25)13-18(24)20-21(19)27-22(2,3)26-20;1-4-12-5-6-14-17-15(8-10-20(12,14)2)21(3)9-7-13(22)11-16(21)18(23)19(17)24/h6,15-21H,7-13H2,1-5H3;4,13-19,23-24H,5-11H2,1-3H3/b14-6-;12-4-/t15-,16?,17?,18?,19?,20-,21-,23-,24-;13-,14?,15?,16?,17?,18-,19?,20-,21-/m11/s1
InChIKeyOGRRTJZTLWGKKB-LPXNYGONSA-N
MW745.96 g/mol
LogP10.85
Rot. Bonds

About (3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane

(3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane (PubChem CID 159988918) has the molecular formula C45H70Cl2O4 and a molecular weight of 745.96 g/mol. Its IUPAC name is (3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane.

Molecular Properties

Compound Name(3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
PubChem CID159988918
Molecular FormulaC45H70Cl2O4
Molecular Weight745.96 g/mol
Exact Mass744.47
IUPAC Name(3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
SMILESC/C=C1/CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@@H](Cl)CC1[C@H]1OC(C)(C)O[C@H]31.C/C=C1/CCC2C3C(O)[C@H](O)C4C[C@H](Cl)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C24H37ClO2.C21H33ClO2/c1-6-14-7-8-16-19-17(10-12-23(14,16)4)24(5)11-9-15(25)13-18(24)20-21(19)27-22(2,3)26-20;1-4-12-5-6-14-17-15(8-10-20(12,14)2)21(3)9-7-13(22)11-16(21)18(23)19(17)24/h6,15-21H,7-13H2,1-5H3;4,13-19,23-24H,5-11H2,1-3H3/b14-6-;12-4-/t15-,16?,17?,18?,19?,20-,21-,23-,24-;13-,14?,15?,16?,17?,18-,19?,20-,21-/m11/s1
InChIKeyOGRRTJZTLWGKKB-LPXNYGONSA-N
XLogP10.85
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.96
LogP ≤ 510.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane with MolForge

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Related Compounds

[(1R,2R,6R,7S,9R,12R,13S,16S,17E,20S)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate
CID 11144198
(3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol
CID 142094530
(3R,6R,7R,10R,13S,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;hydrochloride
CID 162314369
methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate
CID 58700679
(6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
CID 129044813
(2R,6R,9S,12R,16S,17Z)-9-azido-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane;(2R,6R,9R,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;[(2R,6R,9R,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate;[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] methanesulfonate
CID 160959719
(1R,2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-one
CID 157184373
acetic acid;(3S,6R,7R,10R,13S)-3-amino-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(3S,6R,7R,10R)-3-amino-10,17,17-trimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9S,12R,16S)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-amine;hydrochloride
CID 161132706
1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
CID 161341954
(3S,6R,10S,13S,17Z)-17-ethylidene-3,6,7,10,13-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 161338233
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,7-triol
CID 130227125
(3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 161039105

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane?
The IUPAC name of (3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane (CID 159988918) is (3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane.
What is the SMILES notation for (3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane?
The canonical SMILES for (3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane is C/C=C1/CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@@H](Cl)CC1[C@H]1OC(C)(C)O[C@H]31.C/C=C1/CCC2C3C(O)[C@H](O)C4C[C@H](Cl)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane?
The InChIKey is OGRRTJZTLWGKKB-LPXNYGONSA-N. The full InChI is InChI=1S/C24H37ClO2.C21H33ClO2/c1-6-14-7-8-16-19-17(10-12-23(14,16)4)24(5)11-9-15(25)13-18(24)20-21(19)27-22(2,3)26-20;1-4-12-5-6-14-17-15(8-10-20(12,14)2)21(3)9-7-13(22)11-16(21)18(23)19(17)24/h6,15-21H,7-13H2,1-5H3;4,13-19,23-24H,5-11H2,1-3H3/b14-6-;12-4-/t15-,16?,17?,18?,19?,20-,21-,23-,24-;13-,14?,15?,16?,17?,18-,19?,20-,21-/m11/s1.
What are the key properties of (3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane?
(3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane has a molecular weight of 745.96 g/mol, XLogP of 10.85, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane is sourced from PubChem (CID 159988918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).