(9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C29H32ClNO5S — CID 58362926

About (9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 58362926) has the molecular formula C29H32ClNO5S and a molecular weight of 542.10 g/mol. Its IUPAC name is (9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 58362926
• Molecular Formula: C29H32ClNO5S
• Molecular Weight: 542.10 g/mol
• Exact Mass: 541.17
• IUPAC Name: (9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)[C@@H](O)CC2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2o1
• InChI: InChI=1S/C29H32ClNO5S/c1-16-12-20-19-9-8-17-13-18(32)10-11-26(17,2)28(19,30)23(33)14-27(20,3)29(16,35)24(34)15-37-25-31-21-6-4-5-7-22(21)36-25/h4-7,10-11,13,16,19-20,23,33,35H,8-9,12,14-15H2,1-3H3/t16-,19?,20?,23+,26?,27?,28+,29+/m1/s1
• InChIKey: JXRBMKNJERDIKO-NDKHCRFJSA-N
• XLogP: 5.11
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.10
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 58362926) is (9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)[C@@H](O)CC2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2o1.

What is the InChIKey of (9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is JXRBMKNJERDIKO-NDKHCRFJSA-N. The full InChI is InChI=1S/C29H32ClNO5S/c1-16-12-20-19-9-8-17-13-18(32)10-11-26(17,2)28(19,30)23(33)14-27(20,3)29(16,35)24(34)15-37-25-31-21-6-4-5-7-22(21)36-25/h4-7,10-11,13,16,19-20,23,33,35H,8-9,12,14-15H2,1-3H3/t16-,19?,20?,23+,26?,27?,28+,29+/m1/s1.

What are the key properties of (9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

(9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 542.10 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58362926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).