[2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate

C30H39FO9S — CID 88831824

IUPAC[2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC(OCC(OS(C)(=O)=O)c4ccccc4)[C@](O)(C(=O)CO)[C@@]3(C)CC(O)[C@@]12F
InChIInChI=1S/C30H39FO9S/c1-27-12-11-20(33)13-19(27)9-10-21-22-14-26(39-17-23(40-41(3,37)38)18-7-5-4-6-8-18)30(36,25(35)16-32)28(22,2)15-24(34)29(21,27)31/h4-8,13,21-24,26,32,34,36H,9-12,14-17H2,1-3H3/t21-,22-,23?,24?,26?,27-,28-,29-,30+/m0/s1
InChIKeyMIEQXQWDOGWEPL-SCKLEIOOSA-N
MW594.70 g/mol
LogP2.59
Rot. Bonds8

About [2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate

[2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate (PubChem CID 88831824) has the molecular formula C30H39FO9S and a molecular weight of 594.70 g/mol. Its IUPAC name is [2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate.

Molecular Properties

Compound Name[2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate
PubChem CID88831824
Molecular FormulaC30H39FO9S
Molecular Weight594.70 g/mol
Exact Mass594.23
IUPAC Name[2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC(OCC(OS(C)(=O)=O)c4ccccc4)[C@](O)(C(=O)CO)[C@@]3(C)CC(O)[C@@]12F
InChIInChI=1S/C30H39FO9S/c1-27-12-11-20(33)13-19(27)9-10-21-22-14-26(39-17-23(40-41(3,37)38)18-7-5-4-6-8-18)30(36,25(35)16-32)28(22,2)15-24(34)29(21,27)31/h4-8,13,21-24,26,32,34,36H,9-12,14-17H2,1-3H3/t21-,22-,23?,24?,26?,27-,28-,29-,30+/m0/s1
InChIKeyMIEQXQWDOGWEPL-SCKLEIOOSA-N
XLogP2.59
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate with MolForge

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Related Compounds

12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 78168983
(8R,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 163285195
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22793426
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146449271
17-acetyl-17-[(17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)peroxy]-9-fluoro-11-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 155573643
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 59526504
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22793387
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 92531864
(8S,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 69042766
9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3387
(1S,2S,8R,9S,12S,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 129010256
(1S,2S,4R,8S,9S,11R,12S,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 51397560

Frequently Asked Questions

What is the IUPAC name of [2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate?
The IUPAC name of [2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate (CID 88831824) is [2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate.
What is the SMILES notation for [2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate?
The canonical SMILES for [2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate is C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC(OCC(OS(C)(=O)=O)c4ccccc4)[C@](O)(C(=O)CO)[C@@]3(C)CC(O)[C@@]12F.
What is the InChIKey of [2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate?
The InChIKey is MIEQXQWDOGWEPL-SCKLEIOOSA-N. The full InChI is InChI=1S/C30H39FO9S/c1-27-12-11-20(33)13-19(27)9-10-21-22-14-26(39-17-23(40-41(3,37)38)18-7-5-4-6-8-18)30(36,25(35)16-32)28(22,2)15-24(34)29(21,27)31/h4-8,13,21-24,26,32,34,36H,9-12,14-17H2,1-3H3/t21-,22-,23?,24?,26?,27-,28-,29-,30+/m0/s1.
What are the key properties of [2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate?
[2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate has a molecular weight of 594.70 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-1-phenylethyl] methanesulfonate is sourced from PubChem (CID 88831824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).