3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea

C37H60N2O5S — CID 121428888

IUPAC3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea
SMILESCC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCN(C)C(=O)NS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@H]3[C@@H]2[C@@H]1O
InChIInChI=1S/C37H60N2O5S/c1-9-27-31-22-25(40)16-19-37(31,7)30-17-20-36(6)28(14-15-29(36)32(30)33(27)41)23(2)18-21-39(8)34(42)38-45(43,44)26-12-10-24(11-13-26)35(3,4)5/h10-13,23,25,27-33,40-41H,9,14-22H2,1-8H3,(H,38,42)/t23-,25-,27-,28-,29+,30+,31?,32+,33-,36-,37?/m1/s1
InChIKeyGLQFYSRMLNREMN-ROQZFQROSA-N
MW644.96 g/mol
LogP6.97
Rot. Bonds7

About 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea

3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea (PubChem CID 121428888) has the molecular formula C37H60N2O5S and a molecular weight of 644.96 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea
PubChem CID121428888
Molecular FormulaC37H60N2O5S
Molecular Weight644.96 g/mol
Exact Mass644.42
IUPAC Name3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea
SMILESCC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCN(C)C(=O)NS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@H]3[C@@H]2[C@@H]1O
InChIInChI=1S/C37H60N2O5S/c1-9-27-31-22-25(40)16-19-37(31,7)30-17-20-36(6)28(14-15-29(36)32(30)33(27)41)23(2)18-21-39(8)34(42)38-45(43,44)26-12-10-24(11-13-26)35(3,4)5/h10-13,23,25,27-33,40-41H,9,14-22H2,1-8H3,(H,38,42)/t23-,25-,27-,28-,29+,30+,31?,32+,33-,36-,37?/m1/s1
InChIKeyGLQFYSRMLNREMN-ROQZFQROSA-N
XLogP6.97
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.96
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea with MolForge

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Related Compounds

3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea
CID 121446242
1-(4-tert-butylphenyl)sulfonyl-3-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea
CID 134576459
[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-tert-butylphenyl)sulfonylcarbamate
CID 146221256
[(2S)-2-[(3R,6R,7R,8S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate
CID 145165130
1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea
CID 155262897
1-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3-(4-methylphenyl)sulfonylurea
CID 121369766
[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-methylphenyl)sulfonylcarbamate
CID 146221174
[(3R)-3-[(3R,6R,7R,8R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(4-fluorophenyl)sulfonylcarbamate
CID 122596489
4-tert-butyl-N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide
CID 155634650
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(4-tert-butylphenyl)carbamate
CID 122593117
(4R)-N-[2-(benzenesulfonamido)-2-oxoethyl]-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 121322491
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-pyridin-4-ylsulfonylcarbamate
CID 122592903

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea (CID 121428888) is 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea is CC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCN(C)C(=O)NS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@H]3[C@@H]2[C@@H]1O.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea?
The InChIKey is GLQFYSRMLNREMN-ROQZFQROSA-N. The full InChI is InChI=1S/C37H60N2O5S/c1-9-27-31-22-25(40)16-19-37(31,7)30-17-20-36(6)28(14-15-29(36)32(30)33(27)41)23(2)18-21-39(8)34(42)38-45(43,44)26-12-10-24(11-13-26)35(3,4)5/h10-13,23,25,27-33,40-41H,9,14-22H2,1-8H3,(H,38,42)/t23-,25-,27-,28-,29+,30+,31?,32+,33-,36-,37?/m1/s1.
What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea?
3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea has a molecular weight of 644.96 g/mol, XLogP of 6.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-methylurea is sourced from PubChem (CID 121428888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).