1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate

C37H60O6 — CID 148700593

IUPAC1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate
SMILESCOCCOCCOC(=O)CC(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC32)C1
InChIInChI=1S/C37H60O6/c1-25(2)9-8-10-26(3)31-13-14-32-30-12-11-28-24-29(15-17-36(28,5)33(30)16-18-37(31,32)6)43-35(39)27(4)23-34(38)42-22-21-41-20-19-40-7/h11-12,25-27,29,31-33H,8-10,13-24H2,1-7H3/t26-,27?,29+,31?,32?,33?,36+,37-/m1/s1
InChIKeyNVHGTOZJWNHDTA-BIGJLSHPSA-N
MW600.88 g/mol
LogP8.09
Rot. Bonds15

About 1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate

1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate (PubChem CID 148700593) has the molecular formula C37H60O6 and a molecular weight of 600.88 g/mol. Its IUPAC name is 1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate.

Molecular Properties

Compound Name1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate
PubChem CID148700593
Molecular FormulaC37H60O6
Molecular Weight600.88 g/mol
Exact Mass600.44
IUPAC Name1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate
SMILESCOCCOCCOC(=O)CC(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC32)C1
InChIInChI=1S/C37H60O6/c1-25(2)9-8-10-26(3)31-13-14-32-30-12-11-28-24-29(15-17-36(28,5)33(30)16-18-37(31,32)6)43-35(39)27(4)23-34(38)42-22-21-41-20-19-40-7/h11-12,25-27,29,31-33H,8-10,13-24H2,1-7H3/t26-,27?,29+,31?,32?,33?,36+,37-/m1/s1
InChIKeyNVHGTOZJWNHDTA-BIGJLSHPSA-N
XLogP8.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate with MolForge

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Related Compounds

(3S,9S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 67609961
7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate
CID 67607980
(9S,10R,13R,14R,17R)-3-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54362914
(3R,9S,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 125031303
3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 176928958
(9S,14R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 156895362
[(1S,3S,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 70495406
[(3R,9S,10S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031410
methyl (6R)-6-[(9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CID 70182462
[(3R,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031969
[(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate
CID 177220166
(10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 158541138

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate?
The IUPAC name of 1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate (CID 148700593) is 1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate.
What is the SMILES notation for 1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate?
The canonical SMILES for 1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate is COCCOCCOC(=O)CC(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC32)C1.
What is the InChIKey of 1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate?
The InChIKey is NVHGTOZJWNHDTA-BIGJLSHPSA-N. The full InChI is InChI=1S/C37H60O6/c1-25(2)9-8-10-26(3)31-13-14-32-30-12-11-28-24-29(15-17-36(28,5)33(30)16-18-37(31,32)6)43-35(39)27(4)23-34(38)42-22-21-41-20-19-40-7/h11-12,25-27,29,31-33H,8-10,13-24H2,1-7H3/t26-,27?,29+,31?,32?,33?,36+,37-/m1/s1.
What are the key properties of 1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate?
1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate has a molecular weight of 600.88 g/mol, XLogP of 8.09, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate is sourced from PubChem (CID 148700593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).