(8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C20H27ClO2 — CID 22086321

IUPAC(8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1=C(Cl)C2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C20H27ClO2/c1-19-11-9-16(23-3)18(21)15(19)5-4-12-13-6-7-17(22)20(13,2)10-8-14(12)19/h5,12-14H,4,6-11H2,1-3H3/t12-,13-,14-,19+,20-/m0/s1
InChIKeyOUUPAJZTLNXBAR-PFIYWFKMSA-N
MW334.89 g/mol
LogP5.22
Rot. Bonds1

About (8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 22086321) has the molecular formula C20H27ClO2 and a molecular weight of 334.89 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID22086321
Molecular FormulaC20H27ClO2
Molecular Weight334.89 g/mol
Exact Mass334.17
IUPAC Name(8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1=C(Cl)C2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C20H27ClO2/c1-19-11-9-16(23-3)18(21)15(19)5-4-12-13-6-7-17(22)20(13,2)10-8-14(12)19/h5,12-14H,4,6-11H2,1-3H3/t12-,13-,14-,19+,20-/m0/s1
InChIKeyOUUPAJZTLNXBAR-PFIYWFKMSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.89
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

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(1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 156597956
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
(3R,8R,9S,10R,13S,14S)-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 13252866
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18642043
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101261732
(10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 22086321) is (8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is COC1=C(Cl)C2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is OUUPAJZTLNXBAR-PFIYWFKMSA-N. The full InChI is InChI=1S/C20H27ClO2/c1-19-11-9-16(23-3)18(21)15(19)5-4-12-13-6-7-17(22)20(13,2)10-8-14(12)19/h5,12-14H,4,6-11H2,1-3H3/t12-,13-,14-,19+,20-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 334.89 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 22086321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).