(8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C21H27NO5 — CID 22983876

IUPAC(8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOCCOc1cc2c(cc1[N+](=O)[O-])[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C21H27NO5/c1-21-8-7-14-15(17(21)5-6-20(21)23)4-3-13-11-19(27-10-9-26-2)18(22(24)25)12-16(13)14/h11-12,14-15,17H,3-10H2,1-2H3/t14-,15+,17-,21-/m0/s1
InChIKeyYGFZAQQGSAFEQH-KJOVKWNASA-N
MW373.45 g/mol
LogP4.05
Rot. Bonds5

About (8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 22983876) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID22983876
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOCCOc1cc2c(cc1[N+](=O)[O-])[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C21H27NO5/c1-21-8-7-14-15(17(21)5-6-20(21)23)4-3-13-11-19(27-10-9-26-2)18(22(24)25)12-16(13)14/h11-12,14-15,17H,3-10H2,1-2H3/t14-,15+,17-,21-/m0/s1
InChIKeyYGFZAQQGSAFEQH-KJOVKWNASA-N
XLogP4.05
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 22983876) is (8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COCCOc1cc2c(cc1[N+](=O)[O-])[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2.
What is the InChIKey of (8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is YGFZAQQGSAFEQH-KJOVKWNASA-N. The full InChI is InChI=1S/C21H27NO5/c1-21-8-7-14-15(17(21)5-6-20(21)23)4-3-13-11-19(27-10-9-26-2)18(22(24)25)12-16(13)14/h11-12,14-15,17H,3-10H2,1-2H3/t14-,15+,17-,21-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 373.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 22983876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).