1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate

C41H57F5O4 — CID 158454937

About 1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate

1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate (PubChem CID 158454937) has the molecular formula C41H57F5O4 and a molecular weight of 708.89 g/mol. Its IUPAC name is 1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate.

Molecular Properties

• Compound Name: 1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate
• PubChem CID: 158454937
• Molecular Formula: C41H57F5O4
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.42
• IUPAC Name: 1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)CCCCCCC(=O)Oc5c(F)c(F)c(F)c(F)c5F)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C41H57F5O4/c1-24(2)11-10-12-25(3)29-17-18-30-28-16-15-26-23-27(19-21-40(26,4)31(28)20-22-41(29,30)5)49-32(47)13-8-6-7-9-14-33(48)50-39-37(45)35(43)34(42)36(44)38(39)46/h15,24-25,27-31H,6-14,16-23H2,1-5H3/t25-,27+,28?,29-,30?,31?,40+,41-/m1/s1
• InChIKey: QNUFVVVSGDJTSQ-COZFYDBRSA-N
• XLogP: 11.58
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate?

The IUPAC name of 1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate (CID 158454937) is 1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate.

What is the SMILES notation for 1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate?

The canonical SMILES for 1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)CCCCCCC(=O)Oc5c(F)c(F)c(F)c(F)c5F)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate?

The InChIKey is QNUFVVVSGDJTSQ-COZFYDBRSA-N. The full InChI is InChI=1S/C41H57F5O4/c1-24(2)11-10-12-25(3)29-17-18-30-28-16-15-26-23-27(19-21-40(26,4)31(28)20-22-41(29,30)5)49-32(47)13-8-6-7-9-14-33(48)50-39-37(45)35(43)34(42)36(44)38(39)46/h15,24-25,27-31H,6-14,16-23H2,1-5H3/t25-,27+,28?,29-,30?,31?,40+,41-/m1/s1.

What are the key properties of 1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate?

1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate has a molecular weight of 708.89 g/mol, XLogP of 11.58, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(3S,10R,13R,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate is sourced from PubChem (CID 158454937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).