4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate

C38H53NO9 — CID 166979914

IUPAC4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate
SMILESCC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)CCC(=O)OCOC(=O)Oc5ccc([N+](=O)[O-])cc5)CCC4(C)C3CCC12C
InChIInChI=1S/C38H53NO9/c1-25(2)7-5-6-8-26-10-16-32-31-15-9-27-23-30(19-21-38(27,4)33(31)20-22-37(26,32)3)47-35(41)18-17-34(40)45-24-46-36(42)48-29-13-11-28(12-14-29)39(43)44/h9,11-14,25-26,30-33H,5-8,10,15-24H2,1-4H3
InChIKeyCGYYIFJTPSKYKQ-UHFFFAOYSA-N
MW667.84 g/mol
LogP9.10
Rot. Bonds13

About 4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate

4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate (PubChem CID 166979914) has the molecular formula C38H53NO9 and a molecular weight of 667.84 g/mol. Its IUPAC name is 4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate.

Molecular Properties

Compound Name4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate
PubChem CID166979914
Molecular FormulaC38H53NO9
Molecular Weight667.84 g/mol
Exact Mass667.37
IUPAC Name4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate
SMILESCC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)CCC(=O)OCOC(=O)Oc5ccc([N+](=O)[O-])cc5)CCC4(C)C3CCC12C
InChIInChI=1S/C38H53NO9/c1-25(2)7-5-6-8-26-10-16-32-31-15-9-27-23-30(19-21-38(27,4)33(31)20-22-37(26,32)3)47-35(41)18-17-34(40)45-24-46-36(42)48-29-13-11-28(12-14-29)39(43)44/h9,11-14,25-26,30-33H,5-8,10,15-24H2,1-4H3
InChIKeyCGYYIFJTPSKYKQ-UHFFFAOYSA-N
XLogP9.10
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate with MolForge

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Related Compounds

4-O-[(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] 1-O-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]carbonyloxymethyl] butanedioate
CID 170687871
[(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
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 144759363
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-iodobutanoate
CID 138552038
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate;ethane
CID 144695111
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate
CID 170111322
[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate
CID 170112902
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(2-oxoethyldisulfanyl)acetate
CID 170107177
3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid
CID 142431942
chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate
CID 166876663
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

Frequently Asked Questions

What is the IUPAC name of 4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate?
The IUPAC name of 4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate (CID 166979914) is 4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate.
What is the SMILES notation for 4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate?
The canonical SMILES for 4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate is CC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)CCC(=O)OCOC(=O)Oc5ccc([N+](=O)[O-])cc5)CCC4(C)C3CCC12C.
What is the InChIKey of 4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate?
The InChIKey is CGYYIFJTPSKYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53NO9/c1-25(2)7-5-6-8-26-10-16-32-31-15-9-27-23-30(19-21-38(27,4)33(31)20-22-37(26,32)3)47-35(41)18-17-34(40)45-24-46-36(42)48-29-13-11-28(12-14-29)39(43)44/h9,11-14,25-26,30-33H,5-8,10,15-24H2,1-4H3.
What are the key properties of 4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate?
4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate has a molecular weight of 667.84 g/mol, XLogP of 9.10, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate is sourced from PubChem (CID 166979914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).