[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate

C22H27NO6 — CID 70537707

IUPAC[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate
SMILESC=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(O[N+](=O)[O-])C(C)=O)[C@@]2(C)CC(=O)C(=O)C=C12
InChIInChI=1S/C22H27NO6/c1-12-9-14-15(20(3)11-19(26)18(25)10-17(12)20)5-7-21(4)16(14)6-8-22(21,13(2)24)29-23(27)28/h10,14-16H,1,5-9,11H2,2-4H3/t14-,15+,16+,20-,21+,22+/m1/s1
InChIKeyYNAJOVOTELZDRA-OFUYBIASSA-N
MW401.46 g/mol
LogP3.40
Rot. Bonds3

About [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate

[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate (PubChem CID 70537707) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate
PubChem CID70537707
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate
SMILESC=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(O[N+](=O)[O-])C(C)=O)[C@@]2(C)CC(=O)C(=O)C=C12
InChIInChI=1S/C22H27NO6/c1-12-9-14-15(20(3)11-19(26)18(25)10-17(12)20)5-7-21(4)16(14)6-8-22(21,13(2)24)29-23(27)28/h10,14-16H,1,5-9,11H2,2-4H3/t14-,15+,16+,20-,21+,22+/m1/s1
InChIKeyYNAJOVOTELZDRA-OFUYBIASSA-N
XLogP3.40
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate with MolForge

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Related Compounds

[(10R,13S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 25154465
[(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 57275786
(8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 57150944
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11872534
(8S,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11871384
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12951781
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate
CID 70424186
[(8R,9R,10R,13S,14S,17R)-17-acetyl-6-(dibromomethylidene)-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 50986310
[(13S,17R)-17-acetyl-13-methyl-6-methylidene-3-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 45357920
(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91530717
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate (CID 70537707) is [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate is C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(O[N+](=O)[O-])C(C)=O)[C@@]2(C)CC(=O)C(=O)C=C12.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate?
The InChIKey is YNAJOVOTELZDRA-OFUYBIASSA-N. The full InChI is InChI=1S/C22H27NO6/c1-12-9-14-15(20(3)11-19(26)18(25)10-17(12)20)5-7-21(4)16(14)6-8-22(21,13(2)24)29-23(27)28/h10,14-16H,1,5-9,11H2,2-4H3/t14-,15+,16+,20-,21+,22+/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate?
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate has a molecular weight of 401.46 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate is sourced from PubChem (CID 70537707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).