[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate

C38H49F9O3 — CID 102305046

About [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate (PubChem CID 102305046) has the molecular formula C38H49F9O3 and a molecular weight of 724.79 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate
• PubChem CID: 102305046
• Molecular Formula: C38H49F9O3
• Molecular Weight: 724.79 g/mol
• Exact Mass: 724.35
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C38H49F9O3/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-25-21-27(17-19-33(25,4)31(28)18-20-34(29,30)5)50-32(48)49-26-12-9-24(10-13-26)35(39,40)36(41,42)37(43,44)38(45,46)47/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3/t23-,27+,28+,29-,30+,31+,33+,34-/m1/s1
• InChIKey: NVNBFDOOYUVECN-AESKLMAPSA-N
• XLogP: 12.54
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.79
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate (CID 102305046) is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate?

The InChIKey is NVNBFDOOYUVECN-AESKLMAPSA-N. The full InChI is InChI=1S/C38H49F9O3/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-25-21-27(17-19-33(25,4)31(28)18-20-34(29,30)5)50-32(48)49-26-12-9-24(10-13-26)35(39,40)36(41,42)37(43,44)38(45,46)47/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3/t23-,27+,28+,29-,30+,31+,33+,34-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate?

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate has a molecular weight of 724.79 g/mol, XLogP of 12.54, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl] carbonate is sourced from PubChem (CID 102305046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).