[(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate

C34H49FO3 — CID 11885656

IUPAC[(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(F)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C34H49FO3/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-27(38-32(36)37-26-12-10-25(35)11-13-26)17-19-33(24,4)31(28)18-20-34(29,30)5/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3/t23-,27+,28-,29+,30+,31-,33+,34-/m1/s1
InChIKeyPAWYMVFFEWDGMI-GQQSWYGTSA-N
MW524.76 g/mol
LogP9.75
Rot. Bonds7

About [(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate

[(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate (PubChem CID 11885656) has the molecular formula C34H49FO3 and a molecular weight of 524.76 g/mol. Its IUPAC name is [(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate.

Molecular Properties

Compound Name[(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate
PubChem CID11885656
Molecular FormulaC34H49FO3
Molecular Weight524.76 g/mol
Exact Mass524.37
IUPAC Name[(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(F)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C34H49FO3/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-27(38-32(36)37-26-12-10-25(35)11-13-26)17-19-33(24,4)31(28)18-20-34(29,30)5/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3/t23-,27+,28-,29+,30+,31-,33+,34-/m1/s1
InChIKeyPAWYMVFFEWDGMI-GQQSWYGTSA-N
XLogP9.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.76
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate with MolForge

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Related Compounds

(4-bromophenyl) [(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] carbonate
CID 51052180
[(3S,8S,9R,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-nonylphenyl) carbonate
CID 125121726
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nonylphenyl) carbonate
CID 175062368
[(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
[(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] (3-methylphenyl) carbonate
CID 99570432
(4-carbamimidoylphenyl) [(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] carbonate
CID 139844224
[(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-[(4-propanoylphenyl)diazenyl]phenyl] carbonate
CID 101387224
[(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] (E)-2-methylbut-2-enoate
CID 99570377
[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 59964186
[(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] ethyl carbonate
CID 57376098
[(3R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-2-methylbut-2-enoate
CID 11885812
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 147841236

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate?
The IUPAC name of [(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate (CID 11885656) is [(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate.
What is the SMILES notation for [(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate?
The canonical SMILES for [(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate is CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(F)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate?
The InChIKey is PAWYMVFFEWDGMI-GQQSWYGTSA-N. The full InChI is InChI=1S/C34H49FO3/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-27(38-32(36)37-26-12-10-25(35)11-13-26)17-19-33(24,4)31(28)18-20-34(29,30)5/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,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate?
[(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate has a molecular weight of 524.76 g/mol, XLogP of 9.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9R,10R,13R,14S,17S)-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-fluorophenyl) carbonate is sourced from PubChem (CID 11885656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).