[(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

C34H49NO5 — CID 124900936

IUPAC[(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
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H49NO5/c1-4-5-6-7-8-9-10-24-12-18-30-29-17-11-25-23-28(19-21-34(25,3)31(29)20-22-33(24,30)2)40-32(36)39-27-15-13-26(14-16-27)35(37)38/h11,13-16,24,28-31H,4-10,12,17-23H2,1-3H3/t24-,28+,29-,30-,31+,33-,34+/m1/s1
InChIKeyAFNDTSIACJAGSO-DKPGRZEGSA-N
MW551.77 g/mol
LogP9.81
Rot. Bonds10

About [(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

[(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 (PubChem CID 124900936) has the molecular formula C34H49NO5 and a molecular weight of 551.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124900936
Molecular FormulaC34H49NO5
Molecular Weight551.77 g/mol
Exact Mass551.36
IUPAC Name[(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
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H49NO5/c1-4-5-6-7-8-9-10-24-12-18-30-29-17-11-25-23-28(19-21-34(25,3)31(29)20-22-33(24,30)2)40-32(36)39-27-15-13-26(14-16-27)35(37)38/h11,13-16,24,28-31H,4-10,12,17-23H2,1-3H3/t24-,28+,29-,30-,31+,33-,34+/m1/s1
InChIKeyAFNDTSIACJAGSO-DKPGRZEGSA-N
XLogP9.81
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(3S,8S,9R,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] phenyl carbonate
CID 162873801
[(3S,10R,13R)-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-hexylphenyl) carbonate
CID 44662587
[(3S,8S,9R,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-[hydroxy(oxido)amino]phenyl] carbonate
CID 163147321
(3,4-dibromophenyl) [(3S,8S,9R,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] carbonate
CID 124902894
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
[(3S,8R,9S,10R,13R,14S,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] (2-methylphenyl) carbonate
CID 162941470
[(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbut-2-enoate
CID 171154011
[(3S,8S,9S,10R,13R,14S,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] (Z)-2-methylbut-2-enoate
CID 126418247
[(3S,8R,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-ethylphenyl) carbonate
CID 163046450
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 163069778
[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate
CID 124905867
(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate
CID 3413887

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is AFNDTSIACJAGSO-DKPGRZEGSA-N. The full InChI is InChI=1S/C34H49NO5/c1-4-5-6-7-8-9-10-24-12-18-30-29-17-11-25-23-28(19-21-34(25,3)31(29)20-22-33(24,30)2)40-32(36)39-27-15-13-26(14-16-27)35(37)38/h11,13-16,24,28-31H,4-10,12,17-23H2,1-3H3/t24-,28+,29-,30-,31+,33-,34+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 551.77 g/mol, XLogP of 9.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124900936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).