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

C29H47N3O5S2 — CID 138749127

IUPAC1-[(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
SMILESCC[C@@H]1C2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)NS(=O)(=O)c4nccs4)CC[C@H]3[C@@H]2[C@@H]1O
InChIInChI=1S/C29H47N3O5S2/c1-5-19-23-16-18(33)8-11-29(23,4)22-9-12-28(3)20(6-7-21(28)24(22)25(19)34)17(2)10-13-30-26(35)32-39(36,37)27-31-14-15-38-27/h14-15,17-25,33-34H,5-13,16H2,1-4H3,(H2,30,32,35)/t17-,18-,19-,20-,21+,22+,23?,24+,25-,28-,29-/m1/s1
InChIKeyXDTVEJSPEDWCBW-LDHOXYLDSA-N
MW581.85 g/mol
LogP4.78
Rot. Bonds7

About 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

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 (PubChem CID 138749127) has the molecular formula C29H47N3O5S2 and a molecular weight of 581.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID138749127
Molecular FormulaC29H47N3O5S2
Molecular Weight581.85 g/mol
Exact Mass581.30
IUPAC Name1-[(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
SMILESCC[C@@H]1C2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)NS(=O)(=O)c4nccs4)CC[C@H]3[C@@H]2[C@@H]1O
InChIInChI=1S/C29H47N3O5S2/c1-5-19-23-16-18(33)8-11-29(23,4)22-9-12-28(3)20(6-7-21(28)24(22)25(19)34)17(2)10-13-30-26(35)32-39(36,37)27-31-14-15-38-27/h14-15,17-25,33-34H,5-13,16H2,1-4H3,(H2,30,32,35)/t17-,18-,19-,20-,21+,22+,23?,24+,25-,28-,29-/m1/s1
InChIKeyXDTVEJSPEDWCBW-LDHOXYLDSA-N
XLogP4.78
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.85
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 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-[(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
[(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-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
1-[(4R)-4-[(3R,6R,7R,8S,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]-3-naphthalen-2-ylsulfonylurea
CID 121425591
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-[(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
[(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
2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,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]carbamate
CID 145177878

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1C2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)NS(=O)(=O)c4nccs4)CC[C@H]3[C@@H]2[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is XDTVEJSPEDWCBW-LDHOXYLDSA-N. The full InChI is InChI=1S/C29H47N3O5S2/c1-5-19-23-16-18(33)8-11-29(23,4)22-9-12-28(3)20(6-7-21(28)24(22)25(19)34)17(2)10-13-30-26(35)32-39(36,37)27-31-14-15-38-27/h14-15,17-25,33-34H,5-13,16H2,1-4H3,(H2,30,32,35)/t17-,18-,19-,20-,21+,22+,23?,24+,25-,28-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 581.85 g/mol, XLogP of 4.78, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138749127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).