[(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate

C23H32N2O10 — CID 54033544

IUPAC[(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate
SMILESC[C@]12CC[C@@](O)(O[N+](=O)[O-])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@](O)(O[N+](=O)[O-])C[C@@H]12
InChIInChI=1S/C23H32N2O10/c1-20-7-8-22(27,34-24(29)30)10-14(20)3-4-15-16(20)5-6-21(2)17(15)11-23(28,35-25(31)32)19(21)13-9-18(26)33-12-13/h9,14-17,19,27-28H,3-8,10-12H2,1-2H3/t14-,15-,16+,17+,19-,20+,21+,22-,23+/m1/s1
InChIKeyLHHPLWMNRAYMNO-YAEIADRLSA-N
MW496.51 g/mol
LogP2.53
Rot. Bonds5

About [(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate

[(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate (PubChem CID 54033544) has the molecular formula C23H32N2O10 and a molecular weight of 496.51 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate
PubChem CID54033544
Molecular FormulaC23H32N2O10
Molecular Weight496.51 g/mol
Exact Mass496.21
IUPAC Name[(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate
SMILESC[C@]12CC[C@@](O)(O[N+](=O)[O-])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@](O)(O[N+](=O)[O-])C[C@@H]12
InChIInChI=1S/C23H32N2O10/c1-20-7-8-22(27,34-24(29)30)10-14(20)3-4-15-16(20)5-6-21(2)17(15)11-23(28,35-25(31)32)19(21)13-9-18(26)33-12-13/h9,14-17,19,27-28H,3-8,10-12H2,1-2H3/t14-,15-,16+,17+,19-,20+,21+,22-,23+/m1/s1
InChIKeyLHHPLWMNRAYMNO-YAEIADRLSA-N
XLogP2.53
TPSA171.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate with MolForge

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Related Compounds

3-[(8R,9S,10S,13S,14S,17S)-2,2,3,3-tetrahydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 68518736
3-[(3S,5R,8R,9S,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70044206
[(3S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 27490741
[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 40571880
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 87481373
3-[(3S,5R,10S,13R,14S,16S)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70882271
3-[(3S,5S,8S,9R,10S,13R,14S,16R,17S)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 124747095
3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one
CID 129118366
3-[(3R,5S,8S,9R,10R,13R,14S,16R,17S)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 1023655
3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99564906
1-[(3S,5S,10S,13S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71013505
[(3S,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-12-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 13091675

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate?
The IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate (CID 54033544) is [(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate.
What is the SMILES notation for [(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate?
The canonical SMILES for [(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate is C[C@]12CC[C@@](O)(O[N+](=O)[O-])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@](O)(O[N+](=O)[O-])C[C@@H]12.
What is the InChIKey of [(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate?
The InChIKey is LHHPLWMNRAYMNO-YAEIADRLSA-N. The full InChI is InChI=1S/C23H32N2O10/c1-20-7-8-22(27,34-24(29)30)10-14(20)3-4-15-16(20)5-6-21(2)17(15)11-23(28,35-25(31)32)19(21)13-9-18(26)33-12-13/h9,14-17,19,27-28H,3-8,10-12H2,1-2H3/t14-,15-,16+,17+,19-,20+,21+,22-,23+/m1/s1.
What are the key properties of [(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate?
[(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate has a molecular weight of 496.51 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate is sourced from PubChem (CID 54033544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).