[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate

C42H48O6 — CID 101336928

About [(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate

[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate (PubChem CID 101336928) has the molecular formula C42H48O6 and a molecular weight of 648.84 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate
• PubChem CID: 101336928
• Molecular Formula: C42H48O6
• Molecular Weight: 648.84 g/mol
• Exact Mass: 648.35
• IUPAC Name: [(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate
• SMILES: COC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@@H](OC(=O)c5ccc6ccc7cccc8ccc5c6c78)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C42H48O6/c1-23(8-17-36(45)47-4)31-15-16-32-39-33(22-35(44)42(31,32)3)41(2)19-18-28(20-27(41)21-34(39)43)48-40(46)30-14-12-26-10-9-24-6-5-7-25-11-13-29(30)38(26)37(24)25/h5-7,9-14,23,27-28,31-33,35,39,44H,8,15-22H2,1-4H3/t23?,27-,28-,31+,32-,33-,35-,39-,41-,42+/m0/s1
• InChIKey: MWWVNNAEJRVDII-UOPJCQNHSA-N
• XLogP: 8.51
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.84
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate?

The IUPAC name of [(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate (CID 101336928) is [(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate.

What is the SMILES notation for [(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate?

The canonical SMILES for [(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate is COC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@@H](OC(=O)c5ccc6ccc7cccc8ccc5c6c78)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of [(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate?

The InChIKey is MWWVNNAEJRVDII-UOPJCQNHSA-N. The full InChI is InChI=1S/C42H48O6/c1-23(8-17-36(45)47-4)31-15-16-32-39-33(22-35(44)42(31,32)3)41(2)19-18-28(20-27(41)21-34(39)43)48-40(46)30-14-12-26-10-9-24-6-5-7-25-11-13-29(30)38(26)37(24)25/h5-7,9-14,23,27-28,31-33,35,39,44H,8,15-22H2,1-4H3/t23?,27-,28-,31+,32-,33-,35-,39-,41-,42+/m0/s1.

What are the key properties of [(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate?

[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate has a molecular weight of 648.84 g/mol, XLogP of 8.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate is sourced from PubChem (CID 101336928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).