(8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C30H38ClNO3S — CID 70128352

IUPAC(8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCN4CCSCC4)cc3)[C@@H]3c4ccc(O)c(Cl)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C30H38ClNO3S/c1-30-18-24(19-2-4-20(5-3-19)35-15-12-32-13-16-36-17-14-32)28-21-8-10-26(33)29(31)22(21)6-7-23(28)25(30)9-11-27(30)34/h2-5,8,10,23-25,27-28,33-34H,6-7,9,11-18H2,1H3/t23-,24+,25-,27-,28+,30-/m0/s1
InChIKeyUJJXPVVEKSSTRX-BAWYVGMJSA-N
MW528.16 g/mol
LogP6.08
Rot. Bonds5

About (8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 70128352) has the molecular formula C30H38ClNO3S and a molecular weight of 528.16 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID70128352
Molecular FormulaC30H38ClNO3S
Molecular Weight528.16 g/mol
Exact Mass527.23
IUPAC Name(8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCN4CCSCC4)cc3)[C@@H]3c4ccc(O)c(Cl)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C30H38ClNO3S/c1-30-18-24(19-2-4-20(5-3-19)35-15-12-32-13-16-36-17-14-32)28-21-8-10-26(33)29(31)22(21)6-7-23(28)25(30)9-11-27(30)34/h2-5,8,10,23-25,27-28,33-34H,6-7,9,11-18H2,1H3/t23-,24+,25-,27-,28+,30-/m0/s1
InChIKeyUJJXPVVEKSSTRX-BAWYVGMJSA-N
XLogP6.08
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.16
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 20657698
(8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10792026
(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 11070823
1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea
CID 67683270
1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one
CID 67681794
[(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 68852407
(8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57406861
N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide
CID 21121480
(8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 22096316
(13S,17S)-13-methyl-3-(2-piperazin-1-ylethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11269132
[(8R,11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 10188471
17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142045762

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 70128352) is (8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](c3ccc(OCCN4CCSCC4)cc3)[C@@H]3c4ccc(O)c(Cl)c4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is UJJXPVVEKSSTRX-BAWYVGMJSA-N. The full InChI is InChI=1S/C30H38ClNO3S/c1-30-18-24(19-2-4-20(5-3-19)35-15-12-32-13-16-36-17-14-32)28-21-8-10-26(33)29(31)22(21)6-7-23(28)25(30)9-11-27(30)34/h2-5,8,10,23-25,27-28,33-34H,6-7,9,11-18H2,1H3/t23-,24+,25-,27-,28+,30-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 528.16 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 70128352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).