[(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] adamantane-1-carboxylate

C38H60O2 — CID 124904167

IUPAC[(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] adamantane-1-carboxylate
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C56CC7CC(CC(C7)C5)C6)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C38H60O2/c1-4-5-6-7-8-9-10-29-12-14-33-32-13-11-30-22-31(15-17-37(30,3)34(32)16-18-36(29,33)2)40-35(39)38-23-26-19-27(24-38)21-28(20-26)25-38/h11,26-29,31-34H,4-10,12-25H2,1-3H3/t26?,27?,28?,29-,31+,32+,33-,34-,36-,37+,38?/m1/s1
InChIKeyYNHQSVAFFONAPB-GRBIBBJISA-N
MW548.90 g/mol
LogP10.44
Rot. Bonds9

About [(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] adamantane-1-carboxylate

[(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] adamantane-1-carboxylate (PubChem CID 124904167) has the molecular formula C38H60O2 and a molecular weight of 548.90 g/mol. Its IUPAC name is [(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] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(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] adamantane-1-carboxylate
PubChem CID124904167
Molecular FormulaC38H60O2
Molecular Weight548.90 g/mol
Exact Mass548.46
IUPAC Name[(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] adamantane-1-carboxylate
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C56CC7CC(CC(C7)C5)C6)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C38H60O2/c1-4-5-6-7-8-9-10-29-12-14-33-32-13-11-30-22-31(15-17-37(30,3)34(32)16-18-36(29,33)2)40-35(39)38-23-26-19-27(24-38)21-28(20-26)25-38/h11,26-29,31-34H,4-10,12-25H2,1-3H3/t26?,27?,28?,29-,31+,32+,33-,34-,36-,37+,38?/m1/s1
InChIKeyYNHQSVAFFONAPB-GRBIBBJISA-N
XLogP10.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.90
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(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] adamantane-1-carboxylate with MolForge

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Related Compounds

[(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
(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,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
[(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,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] (E)-3-chloro-2-methylbut-2-enoate
CID 129440458
[(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
(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-cyclohexylacetate
CID 3809024
[(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] 2-cyclohexylacetate
CID 163044188
[(3S,8S,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] (2S)-2-bromobutanoate
CID 124898627
[(3S,8S,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] (2R)-2-bromohexanoate
CID 124901090
[(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

Frequently Asked Questions

What is the IUPAC name of [(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] adamantane-1-carboxylate?
The IUPAC name of [(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] adamantane-1-carboxylate (CID 124904167) is [(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] adamantane-1-carboxylate.
What is the SMILES notation for [(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] adamantane-1-carboxylate?
The canonical SMILES for [(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] adamantane-1-carboxylate is CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C56CC7CC(CC(C7)C5)C6)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(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] adamantane-1-carboxylate?
The InChIKey is YNHQSVAFFONAPB-GRBIBBJISA-N. The full InChI is InChI=1S/C38H60O2/c1-4-5-6-7-8-9-10-29-12-14-33-32-13-11-30-22-31(15-17-37(30,3)34(32)16-18-36(29,33)2)40-35(39)38-23-26-19-27(24-38)21-28(20-26)25-38/h11,26-29,31-34H,4-10,12-25H2,1-3H3/t26?,27?,28?,29-,31+,32+,33-,34-,36-,37+,38?/m1/s1.
What are the key properties of [(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] adamantane-1-carboxylate?
[(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] adamantane-1-carboxylate has a molecular weight of 548.90 g/mol, XLogP of 10.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] adamantane-1-carboxylate is sourced from PubChem (CID 124904167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).