[(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate

C40H57ClN2O5S — CID 171351242

About [(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate

[(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate (PubChem CID 171351242) has the molecular formula C40H57ClN2O5S and a molecular weight of 713.43 g/mol. Its IUPAC name is [(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate.

Molecular Properties

• Compound Name: [(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
• PubChem CID: 171351242
• Molecular Formula: C40H57ClN2O5S
• Molecular Weight: 713.43 g/mol
• Exact Mass: 712.37
• IUPAC Name: [(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
• SMILES: CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@H]2[C@@]4(C)CC[C@H](OC(=O)CSc5nc6cc(Cl)ccc6c(=O)[nH]5)C(C)(C)[C@@H]4CC[C@]23C)O1
• InChI: InChI=1S/C40H57ClN2O5S/c1-35(2)15-9-16-40(8,48-35)25-12-18-39(7)32(25)27(44)21-29-37(5)17-14-30(36(3,4)28(37)13-19-38(29,39)6)47-31(45)22-49-34-42-26-20-23(41)10-11-24(26)33(46)43-34/h10-11,20,25,27-30,32,44H,9,12-19,21-22H2,1-8H3,(H,42,43,46)/t25-,27-,28+,29+,30+,32+,37+,38-,39-,40-/m1/s1
• InChIKey: JUSXFWHEQRWNJS-UCHAECAKSA-N
• XLogP: 8.97
• TPSA: 101.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.43
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate?

The IUPAC name of [(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate (CID 171351242) is [(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate.

What is the SMILES notation for [(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate?

The canonical SMILES for [(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate is CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@H]2[C@@]4(C)CC[C@H](OC(=O)CSc5nc6cc(Cl)ccc6c(=O)[nH]5)C(C)(C)[C@@H]4CC[C@]23C)O1.

What is the InChIKey of [(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate?

The InChIKey is JUSXFWHEQRWNJS-UCHAECAKSA-N. The full InChI is InChI=1S/C40H57ClN2O5S/c1-35(2)15-9-16-40(8,48-35)25-12-18-39(7)32(25)27(44)21-29-37(5)17-14-30(36(3,4)28(37)13-19-38(29,39)6)47-31(45)22-49-34-42-26-20-23(41)10-11-24(26)33(46)43-34/h10-11,20,25,27-30,32,44H,9,12-19,21-22H2,1-8H3,(H,42,43,46)/t25-,27-,28+,29+,30+,32+,37+,38-,39-,40-/m1/s1.

What are the key properties of [(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate?

[(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate has a molecular weight of 713.43 g/mol, XLogP of 8.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R,9S,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-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 171351242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).