[(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate

C43H58ClN3O5S — CID 171356894

About [(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate

[(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 171356894) has the molecular formula C43H58ClN3O5S and a molecular weight of 764.47 g/mol. Its IUPAC name is [(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: [(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
• PubChem CID: 171356894
• Molecular Formula: C43H58ClN3O5S
• Molecular Weight: 764.47 g/mol
• Exact Mass: 763.38
• IUPAC Name: [(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
• SMILES: CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)CC2[C@@]4(C)CC[C@H](OC(=O)CSc5nc(-c6ccc(Cl)cc6)c(C#N)c(=O)[nH]5)C(C)(C)[C@@H]4CC[C@]23C)O1
• InChI: InChI=1S/C43H58ClN3O5S/c1-38(2)17-9-18-43(8,52-38)28-14-20-42(7)34(28)29(48)22-31-40(5)19-16-32(39(3,4)30(40)15-21-41(31,42)6)51-33(49)24-53-37-46-35(27(23-45)36(50)47-37)25-10-12-26(44)13-11-25/h10-13,28-32,34,48H,9,14-22,24H2,1-8H3,(H,46,47,50)/t28-,29-,30+,31?,32+,34+,40+,41-,42-,43-/m1/s1
• InChIKey: AYTKWIGWAKZCPT-MTTCQTNMSA-N
• XLogP: 9.36
• TPSA: 125.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.47
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?

The IUPAC name of [(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (CID 171356894) is [(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.

What is the SMILES notation for [(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?

The canonical SMILES for [(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)CC2[C@@]4(C)CC[C@H](OC(=O)CSc5nc(-c6ccc(Cl)cc6)c(C#N)c(=O)[nH]5)C(C)(C)[C@@H]4CC[C@]23C)O1.

What is the InChIKey of [(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?

The InChIKey is AYTKWIGWAKZCPT-MTTCQTNMSA-N. The full InChI is InChI=1S/C43H58ClN3O5S/c1-38(2)17-9-18-43(8,52-38)28-14-20-42(7)34(28)29(48)22-31-40(5)19-16-32(39(3,4)30(40)15-21-41(31,42)6)51-33(49)24-53-37-46-35(27(23-45)36(50)47-37)25-10-12-26(44)13-11-25/h10-13,28-32,34,48H,9,14-22,24H2,1-8H3,(H,46,47,50)/t28-,29-,30+,31?,32+,34+,40+,41-,42-,43-/m1/s1.

What are the key properties of [(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?

[(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 764.47 g/mol, XLogP of 9.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 171356894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).