[(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] 10-pyren-1-yldecanoate

C53H72O2 — CID 54259237

IUPAC[(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] 10-pyren-1-yldecanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)CCCCCCCCCc5ccc6ccc7cccc8ccc5c6c78)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C53H72O2/c1-36(2)15-13-16-37(3)46-29-30-47-45-28-26-42-35-43(31-33-52(42,4)48(45)32-34-53(46,47)5)55-49(54)20-12-10-8-6-7-9-11-17-38-21-22-41-24-23-39-18-14-19-40-25-27-44(38)51(41)50(39)40/h14,18-19,21-27,36-37,43,45-48H,6-13,15-17,20,28-35H2,1-5H3/t37-,43?,45?,46-,47?,48?,52+,53-/m1/s1
InChIKeyRCHIMCSRNFTLIO-LYVCXACUSA-N
MW741.16 g/mol
LogP15.20
Rot. Bonds16

About [(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] 10-pyren-1-yldecanoate

[(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] 10-pyren-1-yldecanoate (PubChem CID 54259237) has the molecular formula C53H72O2 and a molecular weight of 741.16 g/mol. Its IUPAC name is [(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] 10-pyren-1-yldecanoate.

Molecular Properties

Compound Name[(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] 10-pyren-1-yldecanoate
PubChem CID54259237
Molecular FormulaC53H72O2
Molecular Weight741.16 g/mol
Exact Mass740.55
IUPAC Name[(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] 10-pyren-1-yldecanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)CCCCCCCCCc5ccc6ccc7cccc8ccc5c6c78)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C53H72O2/c1-36(2)15-13-16-37(3)46-29-30-47-45-28-26-42-35-43(31-33-52(42,4)48(45)32-34-53(46,47)5)55-49(54)20-12-10-8-6-7-9-11-17-38-21-22-41-24-23-39-18-14-19-40-25-27-44(38)51(41)50(39)40/h14,18-19,21-27,36-37,43,45-48H,6-13,15-17,20,28-35H2,1-5H3/t37-,43?,45?,46-,47?,48?,52+,53-/m1/s1
InChIKeyRCHIMCSRNFTLIO-LYVCXACUSA-N
XLogP15.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.16
LogP ≤ 515.20
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [(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] 10-pyren-1-yldecanoate with MolForge

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Related Compounds

1-O-[(3S,8R,9R,10R,13R,14R,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-O-[(3S,8S,9R,10S,13S,14S,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] butanedioate
CID 124897766
[(3S,8R,9R,10R,13S,14R,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] butanoate
CID 124900192
[(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] butanoate
CID 11885796
[(3S,8R,9R,10R,13R,14R,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] butanoate
CID 7568387
[(3R,8S,9R,10R,13R,14R,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] 18-hydroxyoctadecanoate
CID 125121464
[(3S,8S,9S,10R,13R,14S,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] octadecanoate
CID 99565405
[(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] nonanoate
CID 54423496
[(3R,8S,9S,10S,13S,14S)-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] hexanoate
CID 56846365
[(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] nonadecanoate
CID 14274981
[(3S,8S,9S,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] heptanoate
CID 124914467
[(3R,8S,9R,10R,13R,14R,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] dodecanoate
CID 125128063
[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] octadecanoate
CID 5013207

Frequently Asked Questions

What is the IUPAC name of [(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] 10-pyren-1-yldecanoate?
The IUPAC name of [(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] 10-pyren-1-yldecanoate (CID 54259237) is [(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] 10-pyren-1-yldecanoate.
What is the SMILES notation for [(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] 10-pyren-1-yldecanoate?
The canonical SMILES for [(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] 10-pyren-1-yldecanoate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)CCCCCCCCCc5ccc6ccc7cccc8ccc5c6c78)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(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] 10-pyren-1-yldecanoate?
The InChIKey is RCHIMCSRNFTLIO-LYVCXACUSA-N. The full InChI is InChI=1S/C53H72O2/c1-36(2)15-13-16-37(3)46-29-30-47-45-28-26-42-35-43(31-33-52(42,4)48(45)32-34-53(46,47)5)55-49(54)20-12-10-8-6-7-9-11-17-38-21-22-41-24-23-39-18-14-19-40-25-27-44(38)51(41)50(39)40/h14,18-19,21-27,36-37,43,45-48H,6-13,15-17,20,28-35H2,1-5H3/t37-,43?,45?,46-,47?,48?,52+,53-/m1/s1.
What are the key properties of [(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] 10-pyren-1-yldecanoate?
[(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] 10-pyren-1-yldecanoate has a molecular weight of 741.16 g/mol, XLogP of 15.20, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 10-pyren-1-yldecanoate is sourced from PubChem (CID 54259237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).