(9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol

C21H29NO4 — CID 10832320

IUPAC(9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol
SMILESCCOc1cc2c(cc1O)C/C(=N\O)CC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C21H29NO4/c1-3-26-19-11-15-12(9-18(19)23)8-13(22-25)10-16-14(15)6-7-21(2)17(16)4-5-20(21)24/h9,11,14,16-17,20,23-25H,3-8,10H2,1-2H3/b22-13+/t14?,16?,17?,20-,21-/m0/s1
InChIKeyXSKVNHVTCBKDBD-TZZADKLZSA-N
MW359.47 g/mol
LogP3.84
Rot. Bonds2

About (9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol

(9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol (PubChem CID 10832320) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol.

Molecular Properties

Compound Name(9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol
PubChem CID10832320
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol
SMILESCCOc1cc2c(cc1O)C/C(=N\O)CC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C21H29NO4/c1-3-26-19-11-15-12(9-18(19)23)8-13(22-25)10-16-14(15)6-7-21(2)17(16)4-5-20(21)24/h9,11,14,16-17,20,23-25H,3-8,10H2,1-2H3/b22-13+/t14?,16?,17?,20-,21-/m0/s1
InChIKeyXSKVNHVTCBKDBD-TZZADKLZSA-N
XLogP3.84
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one
CID 12967291
(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
(8R,9S,13S,14S,17R)-2-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70017600
(13S,17S)-2-(2-fluoroethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25023215
(8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 91311386
(13S)-13-methyl-2-(2,2,2-trifluoroethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54301289
CID 169423931
CID 169423931
(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,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91251295
ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
CID 91587379
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652

Frequently Asked Questions

What is the IUPAC name of (9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol?
The IUPAC name of (9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol (CID 10832320) is (9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol.
What is the SMILES notation for (9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol?
The canonical SMILES for (9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol is CCOc1cc2c(cc1O)C/C(=N\O)CC1C2CC[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of (9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol?
The InChIKey is XSKVNHVTCBKDBD-TZZADKLZSA-N. The full InChI is InChI=1S/C21H29NO4/c1-3-26-19-11-15-12(9-18(19)23)8-13(22-25)10-16-14(15)6-7-21(2)17(16)4-5-20(21)24/h9,11,14,16-17,20,23-25H,3-8,10H2,1-2H3/b22-13+/t14?,16?,17?,20-,21-/m0/s1.
What are the key properties of (9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol?
(9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol has a molecular weight of 359.47 g/mol, XLogP of 3.84, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol is sourced from PubChem (CID 10832320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).