ethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C31H47NO3 — CID 142966204

IUPACethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC=C/C(=C\C=C/C)CO/N=C/c1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12.CC.CC
InChIInChI=1S/C27H35NO3.2C2H6/c1-4-6-7-18(5-2)17-31-28-16-20-14-23-19(15-25(20)29)8-9-22-21(23)12-13-27(3)24(22)10-11-26(27)30;2*1-2/h4-7,14-16,21-22,24,26,29-30H,2,8-13,17H2,1,3H3;2*1-2H3/b6-4-,18-7+,28-16+;;
InChIKeyNVGZIRZNMHKGBO-CDPXYRPHSA-N
MW481.72 g/mol
LogP7.70
Rot. Bonds6

About ethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

ethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 142966204) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is ethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Nameethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID142966204
Molecular FormulaC31H47NO3
Molecular Weight481.72 g/mol
Exact Mass481.36
IUPAC Nameethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC=C/C(=C\C=C/C)CO/N=C/c1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12.CC.CC
InChIInChI=1S/C27H35NO3.2C2H6/c1-4-6-7-18(5-2)17-31-28-16-20-14-23-19(15-25(20)29)8-9-22-21(23)12-13-27(3)24(22)10-11-26(27)30;2*1-2/h4-7,14-16,21-22,24,26,29-30H,2,8-13,17H2,1,3H3;2*1-2H3/b6-4-,18-7+,28-16+;;
InChIKeyNVGZIRZNMHKGBO-CDPXYRPHSA-N
XLogP7.70
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of ethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 142966204) is ethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for ethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for ethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C=C/C(=C\C=C/C)CO/N=C/c1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12.CC.CC.
What is the InChIKey of ethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is NVGZIRZNMHKGBO-CDPXYRPHSA-N. The full InChI is InChI=1S/C27H35NO3.2C2H6/c1-4-6-7-18(5-2)17-31-28-16-20-14-23-19(15-25(20)29)8-9-22-21(23)12-13-27(3)24(22)10-11-26(27)30;2*1-2/h4-7,14-16,21-22,24,26,29-30H,2,8-13,17H2,1,3H3;2*1-2H3/b6-4-,18-7+,28-16+;;.
What are the key properties of ethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
ethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 481.72 g/mol, XLogP of 7.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(E)-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]iminomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 142966204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).