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

C47H61NO12 — CID 170687871

IUPAC4-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)OCOC(=O)Oc5ccc(COC(=O)Oc6ccc([N+](=O)[O-])cc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C47H61NO12/c1-30(2)7-6-8-31(3)39-19-20-40-38-18-11-33-27-37(23-25-46(33,4)41(38)24-26-47(39,40)5)58-43(50)22-21-42(49)56-29-57-45(52)60-35-14-9-32(10-15-35)28-55-44(51)59-36-16-12-34(13-17-36)48(53)54/h9-17,30-31,37-41H,6-8,18-29H2,1-5H3/t31-,37+,38+,39-,40+,41+,46+,47-/m1/s1
InChIKeyGJOSVBFQERZNHW-FLIFVOAHSA-N
MW832.00 g/mol
LogP11.06
Rot. Bonds16

About 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

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 (PubChem CID 170687871) has the molecular formula C47H61NO12 and a molecular weight of 832.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID170687871
Molecular FormulaC47H61NO12
Molecular Weight832.00 g/mol
Exact Mass831.42
IUPAC Name4-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)OCOC(=O)Oc5ccc(COC(=O)Oc6ccc([N+](=O)[O-])cc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C47H61NO12/c1-30(2)7-6-8-31(3)39-19-20-40-38-18-11-33-27-37(23-25-46(33,4)41(38)24-26-47(39,40)5)58-43(50)22-21-42(49)56-29-57-45(52)60-35-14-9-32(10-15-35)28-55-44(51)59-36-16-12-34(13-17-36)48(53)54/h9-17,30-31,37-41H,6-8,18-29H2,1-5H3/t31-,37+,38+,39-,40+,41+,46+,47-/m1/s1
InChIKeyGJOSVBFQERZNHW-FLIFVOAHSA-N
XLogP11.06
TPSA166.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.00
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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-ethyl butanedioate
CID 71101831
benzyl [(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] carbonate
CID 99570459
benzyl [(3S,8R,9R,10R,13R,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] carbonate
CID 11885718
4-[[(3S,10R,13R)-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]oxy]-4-oxobutanoic acid
CID 137392566
4-[[(3S,8S,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]oxy]-4-oxobutanoic acid
CID 154929912
4-[[(3S,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]oxy]-4-oxobutanoic acid
CID 57163942
[(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
[(3S,8R,9R,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] 3-bromopropanoate
CID 11944755
[(3S,8R,9R,10R,13R,14R,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] 3-bromopropanoate
CID 124837004
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)OCOC(=O)Oc5ccc(COC(=O)Oc6ccc([N+](=O)[O-])cc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is GJOSVBFQERZNHW-FLIFVOAHSA-N. The full InChI is InChI=1S/C47H61NO12/c1-30(2)7-6-8-31(3)39-19-20-40-38-18-11-33-27-37(23-25-46(33,4)41(38)24-26-47(39,40)5)58-43(50)22-21-42(49)56-29-57-45(52)60-35-14-9-32(10-15-35)28-55-44(51)59-36-16-12-34(13-17-36)48(53)54/h9-17,30-31,37-41H,6-8,18-29H2,1-5H3/t31-,37+,38+,39-,40+,41+,46+,47-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 832.00 g/mol, XLogP of 11.06, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170687871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).