[(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

C40H62O3 — CID 44662587

IUPAC[(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
SMILESCCCCCCCCC1CCC2C3CC=C4C[C@@H](OC(=O)Oc5ccc(CCCCCC)cc5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C40H62O3/c1-5-7-9-11-12-14-16-31-20-24-36-35-23-19-32-29-34(25-27-40(32,4)37(35)26-28-39(31,36)3)43-38(41)42-33-21-17-30(18-22-33)15-13-10-8-6-2/h17-19,21-22,31,34-37H,5-16,20,23-29H2,1-4H3/t31?,34-,35?,36?,37?,39+,40-/m0/s1
InChIKeyKUYJAUBIDWYCSR-SXGIJKRSSA-N
MW590.93 g/mol
LogP12.02
Rot. Bonds14

About [(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

[(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 (PubChem CID 44662587) has the molecular formula C40H62O3 and a molecular weight of 590.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID44662587
Molecular FormulaC40H62O3
Molecular Weight590.93 g/mol
Exact Mass590.47
IUPAC Name[(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
SMILESCCCCCCCCC1CCC2C3CC=C4C[C@@H](OC(=O)Oc5ccc(CCCCCC)cc5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C40H62O3/c1-5-7-9-11-12-14-16-31-20-24-36-35-23-19-32-29-34(25-27-40(32,4)37(35)26-28-39(31,36)3)43-38(41)42-33-21-17-30(18-22-33)15-13-10-8-6-2/h17-19,21-22,31,34-37H,5-16,20,23-29H2,1-4H3/t31?,34-,35?,36?,37?,39+,40-/m0/s1
InChIKeyKUYJAUBIDWYCSR-SXGIJKRSSA-N
XLogP12.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.93
LogP ≤ 512.02
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,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 with MolForge

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Related Compounds

[(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,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
[(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
(4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate
CID 3319144
(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,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
[(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,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,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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCC1CCC2C3CC=C4C[C@@H](OC(=O)Oc5ccc(CCCCCC)cc5)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is KUYJAUBIDWYCSR-SXGIJKRSSA-N. The full InChI is InChI=1S/C40H62O3/c1-5-7-9-11-12-14-16-31-20-24-36-35-23-19-32-29-34(25-27-40(32,4)37(35)26-28-39(31,36)3)43-38(41)42-33-21-17-30(18-22-33)15-13-10-8-6-2/h17-19,21-22,31,34-37H,5-16,20,23-29H2,1-4H3/t31?,34-,35?,36?,37?,39+,40-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 590.93 g/mol, XLogP of 12.02, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 44662587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).