(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

C26H29N3O5 — CID 87728659

IUPAC(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
SMILESCOc1cc2c(cc1O)C(=NOCc1ccc3nonc3c1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C26H29N3O5/c1-26-8-7-15-16-12-24(32-2)23(30)11-18(16)21(10-17(15)19(26)4-6-25(26)31)27-33-13-14-3-5-20-22(9-14)29-34-28-20/h3,5,9,11-12,15,17,19,25,30-31H,4,6-8,10,13H2,1-2H3/t15-,17-,19+,25+,26+/m1/s1
InChIKeyIZFHDJHMRVPIIP-XUMQOAFDSA-N
MW463.53 g/mol
LogP4.53
Rot. Bonds4

About (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

(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 (PubChem CID 87728659) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87728659
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(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
SMILESCOc1cc2c(cc1O)C(=NOCc1ccc3nonc3c1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C26H29N3O5/c1-26-8-7-15-16-12-24(32-2)23(30)11-18(16)21(10-17(15)19(26)4-6-25(26)31)27-33-13-14-3-5-20-22(9-14)29-34-28-20/h3,5,9,11-12,15,17,19,25,30-31H,4,6-8,10,13H2,1-2H3/t15-,17-,19+,25+,26+/m1/s1
InChIKeyIZFHDJHMRVPIIP-XUMQOAFDSA-N
XLogP4.53
TPSA110.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(8R,9S,13S,14S)-2-methoxy-13-methyl-6-[[4-(trifluoromethoxy)phenyl]methoxyimino]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 152759235
(8R,9S,13S,14S)-2-methoxy-13-methyl-6-[[4-(trifluoromethylsulfanyl)phenyl]methoxyimino]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 152759236
(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
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
(6Z,8S,9S,13R,14R,17S)-2-ethoxy-6-hydroxyimino-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 93475837
(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
(6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol
CID 11476806
(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
(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
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;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 172985369

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1O)C(=NOCc1ccc3nonc3c1)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)-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?
The InChIKey is IZFHDJHMRVPIIP-XUMQOAFDSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-26-8-7-15-16-12-24(32-2)23(30)11-18(16)21(10-17(15)19(26)4-6-25(26)31)27-33-13-14-3-5-20-22(9-14)29-34-28-20/h3,5,9,11-12,15,17,19,25,30-31H,4,6-8,10,13H2,1-2H3/t15-,17-,19+,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.53 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87728659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).