[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate

C46H57N5O10 — CID 101384163

IUPAC[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate
SMILESC=CCN(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)Nc4ccc5ccccc5c4)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@]12C
InChIInChI=1S/C46H57N5O10/c1-6-19-49(5)41(53)16-11-27(2)36-14-15-37-42-38(26-40(46(36,37)4)61-44(55)48-32-23-33(50(56)57)25-34(24-32)51(58)59)45(3)18-17-35(52)21-30(45)22-39(42)60-43(54)47-31-13-12-28-9-7-8-10-29(28)20-31/h6-10,12-13,20,23-25,27,30,35-40,42,52H,1,11,14-19,21-22,26H2,2-5H3,(H,47,54)(H,48,55)/t27-,30?,35-,36-,37+,38+,39-,40+,42+,45+,46-/m1/s1
InChIKeyDEQXRBATKIINKI-WDCAARJCSA-N
MW839.99 g/mol
LogP9.49
Rot. Bonds12

About [(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate

[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate (PubChem CID 101384163) has the molecular formula C46H57N5O10 and a molecular weight of 839.99 g/mol. Its IUPAC name is [(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate.

Molecular Properties

Compound Name[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate
PubChem CID101384163
Molecular FormulaC46H57N5O10
Molecular Weight839.99 g/mol
Exact Mass839.41
IUPAC Name[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate
SMILESC=CCN(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)Nc4ccc5ccccc5c4)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@]12C
InChIInChI=1S/C46H57N5O10/c1-6-19-49(5)41(53)16-11-27(2)36-14-15-37-42-38(26-40(46(36,37)4)61-44(55)48-32-23-33(50(56)57)25-34(24-32)51(58)59)45(3)18-17-35(52)21-30(45)22-39(42)60-43(54)47-31-13-12-28-9-7-8-10-29(28)20-31/h6-10,12-13,20,23-25,27,30,35-40,42,52H,1,11,14-19,21-22,26H2,2-5H3,(H,47,54)(H,48,55)/t27-,30?,35-,36-,37+,38+,39-,40+,42+,45+,46-/m1/s1
InChIKeyDEQXRBATKIINKI-WDCAARJCSA-N
XLogP9.49
TPSA203.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.99
LogP ≤ 59.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate with MolForge

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Related Compounds

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate
CID 11513066
(2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11636231
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 10701615
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate
CID 101008804
4-[4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]benzenesulfonic acid
CID 73214283
(4R)-N-(3-chlorophenyl)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 155941590
(4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 123897968
4-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzamide
CID 155941577
methyl 4-[(3R,5S,7R,12R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428113
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897018
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499563
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118243828

Frequently Asked Questions

What is the IUPAC name of [(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate?
The IUPAC name of [(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate (CID 101384163) is [(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate.
What is the SMILES notation for [(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate?
The canonical SMILES for [(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate is C=CCN(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)Nc4ccc5ccccc5c4)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@]12C.
What is the InChIKey of [(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate?
The InChIKey is DEQXRBATKIINKI-WDCAARJCSA-N. The full InChI is InChI=1S/C46H57N5O10/c1-6-19-49(5)41(53)16-11-27(2)36-14-15-37-42-38(26-40(46(36,37)4)61-44(55)48-32-23-33(50(56)57)25-34(24-32)51(58)59)45(3)18-17-35(52)21-30(45)22-39(42)60-43(54)47-31-13-12-28-9-7-8-10-29(28)20-31/h6-10,12-13,20,23-25,27,30,35-40,42,52H,1,11,14-19,21-22,26H2,2-5H3,(H,47,54)(H,48,55)/t27-,30?,35-,36-,37+,38+,39-,40+,42+,45+,46-/m1/s1.
What are the key properties of [(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate?
[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate has a molecular weight of 839.99 g/mol, XLogP of 9.49, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-[methyl(prop-2-enyl)amino]-5-oxopentan-2-yl]-7-(naphthalen-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] N-(3,5-dinitrophenyl)carbamate is sourced from PubChem (CID 101384163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).