[(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate

C34H49NO5 — CID 129448187

IUPAC[(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C=C/c5occc5[N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C34H49NO5/c1-4-5-6-7-8-9-10-24-12-14-28-27-13-11-25-23-26(17-20-34(25,3)29(27)18-21-33(24,28)2)40-32(36)16-15-31-30(35(37)38)19-22-39-31/h11,15-16,19,22,24,26-29H,4-10,12-14,17-18,20-21,23H2,1-3H3/b16-15+/t24-,26+,27-,28-,29-,33+,34+/m1/s1
InChIKeyKNLBJCPWZRLLHA-AKFZWAJVSA-N
MW551.77 g/mol
LogP9.44
Rot. Bonds11

About [(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate

[(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate (PubChem CID 129448187) has the molecular formula C34H49NO5 and a molecular weight of 551.77 g/mol. Its IUPAC name is [(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate
PubChem CID129448187
Molecular FormulaC34H49NO5
Molecular Weight551.77 g/mol
Exact Mass551.36
IUPAC Name[(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C=C/c5occc5[N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C34H49NO5/c1-4-5-6-7-8-9-10-24-12-14-28-27-13-11-25-23-26(17-20-34(25,3)29(27)18-21-33(24,28)2)40-32(36)16-15-31-30(35(37)38)19-22-39-31/h11,15-16,19,22,24,26-29H,4-10,12-14,17-18,20-21,23H2,1-3H3/b16-15+/t24-,26+,27-,28-,29-,33+,34+/m1/s1
InChIKeyKNLBJCPWZRLLHA-AKFZWAJVSA-N
XLogP9.44
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 59.44
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate with MolForge

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Related Compounds

[(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
(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 5-phenylpenta-2,4-dienoate
CID 3276185
[(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] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 124898646
[(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
(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
[(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
[(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,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,8R,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] (E)-3-chloro-2-methylbut-2-enoate
CID 129440458
[(3S,8S,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] (2S)-2-bromobutanoate
CID 124898627
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate?
The IUPAC name of [(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate (CID 129448187) is [(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate?
The canonical SMILES for [(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate is CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C=C/c5occc5[N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of [(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate?
The InChIKey is KNLBJCPWZRLLHA-AKFZWAJVSA-N. The full InChI is InChI=1S/C34H49NO5/c1-4-5-6-7-8-9-10-24-12-14-28-27-13-11-25-23-26(17-20-34(25,3)29(27)18-21-33(24,28)2)40-32(36)16-15-31-30(35(37)38)19-22-39-31/h11,15-16,19,22,24,26-29H,4-10,12-14,17-18,20-21,23H2,1-3H3/b16-15+/t24-,26+,27-,28-,29-,33+,34+/m1/s1.
What are the key properties of [(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate?
[(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate has a molecular weight of 551.77 g/mol, XLogP of 9.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9R,10R,13S,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] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 129448187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).