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

C36H52N2O5S — CID 145089906

About 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

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 (PubChem CID 145089906) has the molecular formula C36H52N2O5S and a molecular weight of 624.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 145089906
• Molecular Formula: C36H52N2O5S
• Molecular Weight: 624.89 g/mol
• Exact Mass: 624.36
• IUPAC Name: 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
• SMILES: CC[C@H]1C(O)C2[C@H](CCC3(C)C([C@H](C)CCNC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
• InChI: InChI=1S/C36H52N2O5S/c1-5-27-31-21-25(39)14-17-36(31,4)30-15-18-35(3)28(12-13-29(35)32(30)33(27)40)22(2)16-19-37-34(41)38-44(42,43)26-11-10-23-8-6-7-9-24(23)20-26/h6-11,20,22,25,27-33,39-40H,5,12-19,21H2,1-4H3,(H2,37,38,41)/t22-,25-,27-,28?,29+,30+,31?,32?,33?,35?,36?/m1/s1
• InChIKey: VYOHZUGNZGXEQI-AVOQYWLTSA-N
• XLogP: 6.48
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.89
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC[C@H]1C(O)C2[C@H](CCC3(C)C([C@H](C)CCNC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12.

What is the InChIKey of 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?

The InChIKey is VYOHZUGNZGXEQI-AVOQYWLTSA-N. The full InChI is InChI=1S/C36H52N2O5S/c1-5-27-31-21-25(39)14-17-36(31,4)30-15-18-35(3)28(12-13-29(35)32(30)33(27)40)22(2)16-19-37-34(41)38-44(42,43)26-11-10-23-8-6-7-9-24(23)20-26/h6-11,20,22,25,27-33,39-40H,5,12-19,21H2,1-4H3,(H2,37,38,41)/t22-,25-,27-,28?,29+,30+,31?,32?,33?,35?,36?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 624.89 g/mol, XLogP of 6.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 145089906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).