[(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

C33H44N2O5S — CID 10188471

IUPAC[(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
SMILESC=C[C@@]12CCc3cc(OS(N)(=O)=O)ccc3C1[C@@H](c1ccc(OCCN3CCCCC3)cc1)C[C@@]1(C)C2CC[C@@H]1O
InChIInChI=1S/C33H44N2O5S/c1-3-33-16-15-24-21-26(40-41(34,37)38)11-12-27(24)31(33)28(22-32(2)29(33)13-14-30(32)36)23-7-9-25(10-8-23)39-20-19-35-17-5-4-6-18-35/h3,7-12,21,28-31,36H,1,4-6,13-20,22H2,2H3,(H2,34,37,38)/t28-,29?,30+,31?,32+,33+/m1/s1
InChIKeyNNRMSWZKPZYPCL-FKNYIXTGSA-N
MW580.79 g/mol
LogP5.30
Rot. Bonds8

About [(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

[(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 (PubChem CID 10188471) has the molecular formula C33H44N2O5S and a molecular weight of 580.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10188471
Molecular FormulaC33H44N2O5S
Molecular Weight580.79 g/mol
Exact Mass580.30
IUPAC Name[(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
SMILESC=C[C@@]12CCc3cc(OS(N)(=O)=O)ccc3C1[C@@H](c1ccc(OCCN3CCCCC3)cc1)C[C@@]1(C)C2CC[C@@H]1O
InChIInChI=1S/C33H44N2O5S/c1-3-33-16-15-24-21-26(40-41(34,37)38)11-12-27(24)31(33)28(22-32(2)29(33)13-14-30(32)36)23-7-9-25(10-8-23)39-20-19-35-17-5-4-6-18-35/h3,7-12,21,28-31,36H,1,4-6,13-20,22H2,2H3,(H2,34,37,38)/t28-,29?,30+,31?,32+,33+/m1/s1
InChIKeyNNRMSWZKPZYPCL-FKNYIXTGSA-N
XLogP5.30
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.79
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 70002404
(9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 90689262
[(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,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10167958
(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-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
CID 70394734
(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
(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
(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
1-[2-[4-[(1R,2R)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 12018054
(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
6-methoxy-2-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 22960586

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@@]12CCc3cc(OS(N)(=O)=O)ccc3C1[C@@H](c1ccc(OCCN3CCCCC3)cc1)C[C@@]1(C)C2CC[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is NNRMSWZKPZYPCL-FKNYIXTGSA-N. The full InChI is InChI=1S/C33H44N2O5S/c1-3-33-16-15-24-21-26(40-41(34,37)38)11-12-27(24)31(33)28(22-32(2)29(33)13-14-30(32)36)23-7-9-25(10-8-23)39-20-19-35-17-5-4-6-18-35/h3,7-12,21,28-31,36H,1,4-6,13-20,22H2,2H3,(H2,34,37,38)/t28-,29?,30+,31?,32+,33+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 580.79 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10188471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).