1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate

C54H65NO12 — CID 155550903

IUPAC1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](OC(=O)c5ccccc5C(=O)Oc5ccc(CCO[N+](=O)[O-])cc5)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C54H65NO12/c1-33(2)14-13-19-41(49(58)63-32-37-15-9-8-10-16-37)47-43-30-44(57)48-52(5)27-25-45(34(3)42(52)24-28-53(48,6)54(43,7)31-46(47)65-35(4)56)67-51(60)40-18-12-11-17-39(40)50(59)66-38-22-20-36(21-23-38)26-29-64-55(61)62/h8-12,14-18,20-23,34,42-46,48,57H,13,19,24-32H2,1-7H3/b47-41-/t34-,42-,43-,44+,45+,46-,48-,52-,53-,54-/m0/s1
InChIKeyLFCXFPNHXNEEIG-QRHPDGBSSA-N
MW920.11 g/mol
LogP10.16
Rot. Bonds15

About 1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate

1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate (PubChem CID 155550903) has the molecular formula C54H65NO12 and a molecular weight of 920.11 g/mol. Its IUPAC name is 1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate
PubChem CID155550903
Molecular FormulaC54H65NO12
Molecular Weight920.11 g/mol
Exact Mass919.45
IUPAC Name1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](OC(=O)c5ccccc5C(=O)Oc5ccc(CCO[N+](=O)[O-])cc5)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C54H65NO12/c1-33(2)14-13-19-41(49(58)63-32-37-15-9-8-10-16-37)47-43-30-44(57)48-52(5)27-25-45(34(3)42(52)24-28-53(48,6)54(43,7)31-46(47)65-35(4)56)67-51(60)40-18-12-11-17-39(40)50(59)66-38-22-20-36(21-23-38)26-29-64-55(61)62/h8-12,14-18,20-23,34,42-46,48,57H,13,19,24-32H2,1-7H3/b47-41-/t34-,42-,43-,44+,45+,46-,48-,52-,53-,54-/m0/s1
InChIKeyLFCXFPNHXNEEIG-QRHPDGBSSA-N
XLogP10.16
TPSA177.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.11
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate (CID 155550903) is 1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](OC(=O)c5ccccc5C(=O)Oc5ccc(CCO[N+](=O)[O-])cc5)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate?
The InChIKey is LFCXFPNHXNEEIG-QRHPDGBSSA-N. The full InChI is InChI=1S/C54H65NO12/c1-33(2)14-13-19-41(49(58)63-32-37-15-9-8-10-16-37)47-43-30-44(57)48-52(5)27-25-45(34(3)42(52)24-28-53(48,6)54(43,7)31-46(47)65-35(4)56)67-51(60)40-18-12-11-17-39(40)50(59)66-38-22-20-36(21-23-38)26-29-64-55(61)62/h8-12,14-18,20-23,34,42-46,48,57H,13,19,24-32H2,1-7H3/b47-41-/t34-,42-,43-,44+,45+,46-,48-,52-,53-,54-/m0/s1.
What are the key properties of 1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate?
1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate has a molecular weight of 920.11 g/mol, XLogP of 10.16, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-O-[4-(2-nitrooxyethyl)phenyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 155550903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).