(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

C24H28N2O4 — CID 91383695

IUPAC(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1cc2c(cc1O)C(NOc1ccccn1)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C24H28N2O4/c1-24-9-8-14-15-13-21(29-2)20(27)12-17(15)19(26-30-23-5-3-4-10-25-23)11-16(14)18(24)6-7-22(24)28/h3-5,10-14,16,18,22,26-28H,6-9H2,1-2H3/t14-,16-,18+,22+,24+/m1/s1
InChIKeyQOMWQDSXZRMGCD-XJYQPQAZSA-N
MW408.50 g/mol
LogP4.00
Rot. Bonds4

About (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 91383695) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID91383695
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1cc2c(cc1O)C(NOc1ccccn1)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C24H28N2O4/c1-24-9-8-14-15-13-21(29-2)20(27)12-17(15)19(26-30-23-5-3-4-10-25-23)11-16(14)18(24)6-7-22(24)28/h3-5,10-14,16,18,22,26-28H,6-9H2,1-2H3/t14-,16-,18+,22+,24+/m1/s1
InChIKeyQOMWQDSXZRMGCD-XJYQPQAZSA-N
XLogP4.00
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9S,13S,14S,17R)-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxyamino]-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91023002
(8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 90813022
(13S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 54289334
(8R,9S,13S,14S)-2-methoxy-13-methyl-6-(2-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 152759214
2-[[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile
CID 87849872
(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 87849132
(6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 140519817
CID 169423931
CID 169423931
(8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol
CID 91610748
(8R,9S,13S,14S,17S)-6-(2,1,3-benzoxadiazol-5-ylmethoxyimino)-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 87728659
(6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 11294263
4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile
CID 11453640

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 91383695) is (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is COc1cc2c(cc1O)C(NOc1ccccn1)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is QOMWQDSXZRMGCD-XJYQPQAZSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-24-9-8-14-15-13-21(29-2)20(27)12-17(15)19(26-30-23-5-3-4-10-25-23)11-16(14)18(24)6-7-22(24)28/h3-5,10-14,16,18,22,26-28H,6-9H2,1-2H3/t14-,16-,18+,22+,24+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 408.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 91383695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).