(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C29H31F2NO4S2 — CID 57400818

IUPAC(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C29H31F2NO4S2/c1-15-10-17-18-12-20(30)19-11-16(33)8-9-26(19,2)28(18,31)23(34)13-27(17,3)29(15,36)24(35)14-37-25-32-21-6-4-5-7-22(21)38-25/h4-9,11,15,17-18,20,23,34,36H,10,12-14H2,1-3H3/t15-,17+,18+,20+,23+,26+,27+,28+,29+/m1/s1
InChIKeyLDEMFGNHMOFJQZ-WLUKJSDMSA-N
MW559.70 g/mol
LogP5.25
Rot. Bonds4

About (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57400818) has the molecular formula C29H31F2NO4S2 and a molecular weight of 559.70 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID57400818
Molecular FormulaC29H31F2NO4S2
Molecular Weight559.70 g/mol
Exact Mass559.17
IUPAC Name(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C29H31F2NO4S2/c1-15-10-17-18-12-20(30)19-11-16(33)8-9-26(19,2)28(18,31)23(34)13-27(17,3)29(15,36)24(35)14-37-25-32-21-6-4-5-7-22(21)38-25/h4-9,11,15,17-18,20,23,34,36H,10,12-14H2,1-3H3/t15-,17+,18+,20+,23+,26+,27+,28+,29+/m1/s1
InChIKeyLDEMFGNHMOFJQZ-WLUKJSDMSA-N
XLogP5.25
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6S,8R,9S,10S,11S,13R,14R,16R,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918796
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 169440690
S-(fluoromethyl) (6S,8S,9R,11S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 122130768
S-(hydroxymethyl) (6S,9R,11S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 58653075
2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 131667678
S-(chloromethyl) (6S,8S,9R,10R,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 172873972
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70401300
S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1,3-benzothiazol-2-ylmethyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 138592349
2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 68911745
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-ethoxyacetyl)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22796259
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate;furan-2-carboxylic acid
CID 87486840
(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-ethoxyacetyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146440231

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 57400818) is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1.
What is the InChIKey of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LDEMFGNHMOFJQZ-WLUKJSDMSA-N. The full InChI is InChI=1S/C29H31F2NO4S2/c1-15-10-17-18-12-20(30)19-11-16(33)8-9-26(19,2)28(18,31)23(34)13-27(17,3)29(15,36)24(35)14-37-25-32-21-6-4-5-7-22(21)38-25/h4-9,11,15,17-18,20,23,34,36H,10,12-14H2,1-3H3/t15-,17+,18+,20+,23+,26+,27+,28+,29+/m1/s1.
What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 559.70 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57400818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).