1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea

C30H54N2O6S — CID 121369798

IUPAC1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea
SMILESCC[C@H]1C(O)C2[C@@H]3CC[C@H]([C@H](C)CCNC(=O)NS(=O)(=O)C(C)(C)CO)C3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C30H54N2O6S/c1-7-20-24-16-19(34)10-13-30(24,6)23-11-14-29(5)21(8-9-22(29)25(23)26(20)35)18(2)12-15-31-27(36)32-39(37,38)28(3,4)17-33/h18-26,33-35H,7-17H2,1-6H3,(H2,31,32,36)/t18-,19-,20-,21-,22+,23+,24?,25?,26?,29?,30+/m1/s1
InChIKeyLQDRSUPQRMVXRO-FMMZFWLJSA-N
MW570.84 g/mol
LogP4.04
Rot. Bonds8

About 1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea

1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea (PubChem CID 121369798) has the molecular formula C30H54N2O6S and a molecular weight of 570.84 g/mol. Its IUPAC name is 1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea
PubChem CID121369798
Molecular FormulaC30H54N2O6S
Molecular Weight570.84 g/mol
Exact Mass570.37
IUPAC Name1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea
SMILESCC[C@H]1C(O)C2[C@@H]3CC[C@H]([C@H](C)CCNC(=O)NS(=O)(=O)C(C)(C)CO)C3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C30H54N2O6S/c1-7-20-24-16-19(34)10-13-30(24,6)23-11-14-29(5)21(8-9-22(29)25(23)26(20)35)18(2)12-15-31-27(36)32-39(37,38)28(3,4)17-33/h18-26,33-35H,7-17H2,1-6H3,(H2,31,32,36)/t18-,19-,20-,21-,22+,23+,24?,25?,26?,29?,30+/m1/s1
InChIKeyLQDRSUPQRMVXRO-FMMZFWLJSA-N
XLogP4.04
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.84
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea with MolForge

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Related Compounds

1-[(3R)-3-[(3R,6R,7R,9S,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]-3-methylsulfonylurea
CID 154973610
1-cyclopropylsulfonyl-3-[(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]urea
CID 121428884
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
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
1-cyclopropylsulfonyl-3-[(4R)-4-[(3R,6R,7R,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]pentyl]urea
CID 121373735
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-[(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]urea
CID 121369992
1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-[(3R)-3-[(3R,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]urea
CID 138749122
[(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]urea
CID 121369761
1-[(3R)-3-[(1S,2R,5R,7S,8R,11R,12S,15R,16R)-8-ethyl-5,9-dihydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]butyl]-3-(trifluoromethylsulfonyl)urea
CID 145092472
1-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-3-[(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]urea
CID 139208778
1-[(3R)-3-[(3R,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-(1,3-thiazol-2-ylsulfonyl)urea
CID 138749127
1-[(3R)-3-[(3R,6R,7R,9S,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]-3-naphthalen-2-ylsulfonylurea
CID 145089906

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea?
The IUPAC name of 1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea (CID 121369798) is 1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea.
What is the SMILES notation for 1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea?
The canonical SMILES for 1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea is CC[C@H]1C(O)C2[C@@H]3CC[C@H]([C@H](C)CCNC(=O)NS(=O)(=O)C(C)(C)CO)C3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O)CC12.
What is the InChIKey of 1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea?
The InChIKey is LQDRSUPQRMVXRO-FMMZFWLJSA-N. The full InChI is InChI=1S/C30H54N2O6S/c1-7-20-24-16-19(34)10-13-30(24,6)23-11-14-29(5)21(8-9-22(29)25(23)26(20)35)18(2)12-15-31-27(36)32-39(37,38)28(3,4)17-33/h18-26,33-35H,7-17H2,1-6H3,(H2,31,32,36)/t18-,19-,20-,21-,22+,23+,24?,25?,26?,29?,30+/m1/s1.
What are the key properties of 1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea?
1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea has a molecular weight of 570.84 g/mol, XLogP of 4.04, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea is sourced from PubChem (CID 121369798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).