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

C19H25NO5 — CID 10020589

IUPAC[(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate
SMILESC[C@]12CCC(=O)C=C1CCC1[C@@H]3CCC(=O)[C@@]3(CO[N+](=O)[O-])CC[C@@H]12
InChIInChI=1S/C19H25NO5/c1-18-8-6-13(21)10-12(18)2-3-14-15(18)7-9-19(11-25-20(23)24)16(14)4-5-17(19)22/h10,14-16H,2-9,11H2,1H3/t14?,15-,16-,18-,19+/m0/s1
InChIKeyHYLWIMFIIFLNCA-PVZMZQEOSA-N
MW347.41 g/mol
LogP3.28
Rot. Bonds3

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

[(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate (PubChem CID 10020589) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate.

Molecular Properties

Compound Name[(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate
PubChem CID10020589
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate
SMILESC[C@]12CCC(=O)C=C1CCC1[C@@H]3CCC(=O)[C@@]3(CO[N+](=O)[O-])CC[C@@H]12
InChIInChI=1S/C19H25NO5/c1-18-8-6-13(21)10-12(18)2-3-14-15(18)7-9-19(11-25-20(23)24)16(14)4-5-17(19)22/h10,14-16H,2-9,11H2,1H3/t14?,15-,16-,18-,19+/m0/s1
InChIKeyHYLWIMFIIFLNCA-PVZMZQEOSA-N
XLogP3.28
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
2,2-bis(hydroxymethyl)propane-1,3-diol;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174798854
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734750
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
(8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67025761
(8R,9S,14S)-13-ethynyl-10-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22799606
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67894863
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate
CID 13051293
(8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154095388
(8R,9S,10S,13S,14S)-13-methyl-10-[(methylideneamino)methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22844808
(10S,13R,17E)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 118179615

Frequently Asked Questions

What is the IUPAC name of [(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate?
The IUPAC name of [(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate (CID 10020589) is [(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate.
What is the SMILES notation for [(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate?
The canonical SMILES for [(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate is C[C@]12CCC(=O)C=C1CCC1[C@@H]3CCC(=O)[C@@]3(CO[N+](=O)[O-])CC[C@@H]12.
What is the InChIKey of [(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate?
The InChIKey is HYLWIMFIIFLNCA-PVZMZQEOSA-N. The full InChI is InChI=1S/C19H25NO5/c1-18-8-6-13(21)10-12(18)2-3-14-15(18)7-9-19(11-25-20(23)24)16(14)4-5-17(19)22/h10,14-16H,2-9,11H2,1H3/t14?,15-,16-,18-,19+/m0/s1.
What are the key properties of [(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate?
[(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate has a molecular weight of 347.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate is sourced from PubChem (CID 10020589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).