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

C35H52O3 — CID 162941470

IUPAC[(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate
SMILESCCCCCCCC[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H52O3/c1-5-6-7-8-9-10-14-26-17-19-30-29-18-16-27-24-28(37-33(36)38-32-15-12-11-13-25(32)2)20-22-35(27,4)31(29)21-23-34(26,30)3/h11-13,15-16,26,28-31H,5-10,14,17-24H2,1-4H3/t26-,28+,29-,30+,31+,34-,35+/m1/s1
InChIKeyZMWGTNHAGAIBGN-YTTVHPSFSA-N
MW520.80 g/mol
LogP10.21
Rot. Bonds9

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

[(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate (PubChem CID 162941470) has the molecular formula C35H52O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate
PubChem CID162941470
Molecular FormulaC35H52O3
Molecular Weight520.80 g/mol
Exact Mass520.39
IUPAC Name[(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate
SMILESCCCCCCCC[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H52O3/c1-5-6-7-8-9-10-14-26-17-19-30-29-18-16-27-24-28(37-33(36)38-32-15-12-11-13-25(32)2)20-22-35(27,4)31(29)21-23-34(26,30)3/h11-13,15-16,26,28-31H,5-10,14,17-24H2,1-4H3/t26-,28+,29-,30+,31+,34-,35+/m1/s1
InChIKeyZMWGTNHAGAIBGN-YTTVHPSFSA-N
XLogP10.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-ethylphenyl) carbonate
CID 163046450
[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phenyl carbonate
CID 162873801
[(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-hexylphenyl) carbonate
CID 44662587
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 163069778
[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate
CID 124905867
(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate
CID 3413887
[(3S,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate
CID 124900936
(3,4-dibromophenyl) [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 124902894
[(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbut-2-enoate
CID 171154011
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-2-methylbut-2-enoate
CID 126418247
[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-[hydroxy(oxido)amino]phenyl] carbonate
CID 163147321
[(3S,8R,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-phenoxybutanoate
CID 163070347

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate?
The IUPAC name of [(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate (CID 162941470) is [(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate.
What is the SMILES notation for [(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate?
The canonical SMILES for [(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate is CCCCCCCC[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate?
The InChIKey is ZMWGTNHAGAIBGN-YTTVHPSFSA-N. The full InChI is InChI=1S/C35H52O3/c1-5-6-7-8-9-10-14-26-17-19-30-29-18-16-27-24-28(37-33(36)38-32-15-12-11-13-25(32)2)20-22-35(27,4)31(29)21-23-34(26,30)3/h11-13,15-16,26,28-31H,5-10,14,17-24H2,1-4H3/t26-,28+,29-,30+,31+,34-,35+/m1/s1.
What are the key properties of [(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate?
[(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate has a molecular weight of 520.80 g/mol, XLogP of 10.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate is sourced from PubChem (CID 162941470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).