[(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] 10-pyren-1-yldecanoate

C53H72O2 — CID 3037298

IUPAC[(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] 10-pyren-1-yldecanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCCCCc5ccc6ccc7cccc8ccc5c6c78)CC[C@]4(C)[C@H]3CC[C@]12C
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-OBPRZZAPSA-N
MW741.16 g/mol
LogP15.20
Rot. Bonds16

About [(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] 10-pyren-1-yldecanoate

[(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] 10-pyren-1-yldecanoate (PubChem CID 3037298) has the molecular formula C53H72O2 and a molecular weight of 741.16 g/mol. Its IUPAC name is [(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] 10-pyren-1-yldecanoate.

Molecular Properties

Compound Name[(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] 10-pyren-1-yldecanoate
PubChem CID3037298
Molecular FormulaC53H72O2
Molecular Weight741.16 g/mol
Exact Mass740.55
IUPAC Name[(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] 10-pyren-1-yldecanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCCCCc5ccc6ccc7cccc8ccc5c6c78)CC[C@]4(C)[C@H]3CC[C@]12C
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-OBPRZZAPSA-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 [(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] 10-pyren-1-yldecanoate with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one
CID 46886243
[5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-5-oxopentyl]-triphenylphosphanium bromide
CID 137658135
[5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-5-oxopentyl]-triphenylphosphanium bromide
CID 137658556
[5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(5-triphenylphosphaniumylpentanoyloxymethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-5-oxopentyl]-triphenylphosphanium dibromide
CID 145976963
2-[2-[2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium bromide
CID 145990532
Cholesteryl phenylacetate
CID 118127
Lupeol dihydrocinnamate
CID 185302
Oxogestone phenpropionate
CID 20055360
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate
CID 9496967
methyl 2-((4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-(prop-1-en-2-yl)-13-(trityloxymethyl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)-2-methylpropanoate
CID 50942214
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[3-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 51351484
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 51351491

Frequently Asked Questions

What is the IUPAC name of [(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] 10-pyren-1-yldecanoate?
The IUPAC name of [(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] 10-pyren-1-yldecanoate (CID 3037298) is [(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] 10-pyren-1-yldecanoate.
What is the SMILES notation for [(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] 10-pyren-1-yldecanoate?
The canonical SMILES for [(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] 10-pyren-1-yldecanoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCCCCc5ccc6ccc7cccc8ccc5c6c78)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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] 10-pyren-1-yldecanoate?
The InChIKey is RCHIMCSRNFTLIO-OBPRZZAPSA-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 [(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] 10-pyren-1-yldecanoate?
[(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] 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 [(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] 10-pyren-1-yldecanoate is sourced from PubChem (CID 3037298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).