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

C30H52N2O5S — CID 121373735

About 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

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 (PubChem CID 121373735) has the molecular formula C30H52N2O5S and a molecular weight of 552.82 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 121373735
• Molecular Formula: C30H52N2O5S
• Molecular Weight: 552.82 g/mol
• Exact Mass: 552.36
• IUPAC Name: 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
• SMILES: CC[C@H]1C(O)C2[C@H](CCC3(C)[C@@H]([C@H](C)CCCNC(=O)NS(=O)(=O)C4CC4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
• InChI: InChI=1S/C30H52N2O5S/c1-5-21-25-17-19(33)12-14-30(25,4)24-13-15-29(3)22(10-11-23(29)26(24)27(21)34)18(2)7-6-16-31-28(35)32-38(36,37)20-8-9-20/h18-27,33-34H,5-17H2,1-4H3,(H2,31,32,35)/t18-,19-,21-,22-,23+,24+,25?,26?,27?,29?,30?/m1/s1
• InChIKey: LBEONHNWKIFTRJ-GNLNXBGHSA-N
• XLogP: 4.82
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.82
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC[C@H]1C(O)C2[C@H](CCC3(C)[C@@H]([C@H](C)CCCNC(=O)NS(=O)(=O)C4CC4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12.

What is the InChIKey of 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?

The InChIKey is LBEONHNWKIFTRJ-GNLNXBGHSA-N. The full InChI is InChI=1S/C30H52N2O5S/c1-5-21-25-17-19(33)12-14-30(25,4)24-13-15-29(3)22(10-11-23(29)26(24)27(21)34)18(2)7-6-16-31-28(35)32-38(36,37)20-8-9-20/h18-27,33-34H,5-17H2,1-4H3,(H2,31,32,35)/t18-,19-,21-,22-,23+,24+,25?,26?,27?,29?,30?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 552.82 g/mol, XLogP of 4.82, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 121373735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).