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

C30H53N3O7S2 — CID 138749122

IUPAC1-[(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
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)N4CCS(=O)(=O)CC4)CC[C@H]3[C@@H]2[C@@H]1O
InChIInChI=1S/C30H53N3O7S2/c1-5-21-25-18-20(34)8-11-30(25,4)24-9-12-29(3)22(6-7-23(29)26(24)27(21)35)19(2)10-13-31-28(36)32-42(39,40)33-14-16-41(37,38)17-15-33/h19-27,34-35H,5-18H2,1-4H3,(H2,31,32,36)/t19-,20-,21-,22-,23+,24+,25?,26+,27-,29-,30-/m1/s1
InChIKeyPWHADUSSMFLZKB-DXSJESPISA-N
MW631.90 g/mol
LogP2.91
Rot. Bonds7

About 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

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 (PubChem CID 138749122) has the molecular formula C30H53N3O7S2 and a molecular weight of 631.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID138749122
Molecular FormulaC30H53N3O7S2
Molecular Weight631.90 g/mol
Exact Mass631.33
IUPAC Name1-[(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
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)N4CCS(=O)(=O)CC4)CC[C@H]3[C@@H]2[C@@H]1O
InChIInChI=1S/C30H53N3O7S2/c1-5-21-25-18-20(34)8-11-30(25,4)24-9-12-29(3)22(6-7-23(29)26(24)27(21)35)19(2)10-13-31-28(36)32-42(39,40)33-14-16-41(37,38)17-15-33/h19-27,34-35H,5-18H2,1-4H3,(H2,31,32,36)/t19-,20-,21-,22-,23+,24+,25?,26+,27-,29-,30-/m1/s1
InChIKeyPWHADUSSMFLZKB-DXSJESPISA-N
XLogP2.91
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.90
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 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-[(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-[(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
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-[(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
[(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-[[(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-(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,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
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
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)N4CCS(=O)(=O)CC4)CC[C@H]3[C@@H]2[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is PWHADUSSMFLZKB-DXSJESPISA-N. The full InChI is InChI=1S/C30H53N3O7S2/c1-5-21-25-18-20(34)8-11-30(25,4)24-9-12-29(3)22(6-7-23(29)26(24)27(21)35)19(2)10-13-31-28(36)32-42(39,40)33-14-16-41(37,38)17-15-33/h19-27,34-35H,5-18H2,1-4H3,(H2,31,32,36)/t19-,20-,21-,22-,23+,24+,25?,26+,27-,29-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 631.90 g/mol, XLogP of 2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138749122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).