(12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol

C37H27NO — CID 155931216

IUPAC(12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol
SMILESO[C@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc23)[C@@H]1/C=C/N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H27NO/c39-37-32(23-24-38-36(27-13-3-1-4-14-27)28-15-5-2-6-16-28)31-21-19-25-11-7-9-17-29(25)34(31)35-30-18-10-8-12-26(30)20-22-33(35)37/h1-24,32,37,39H/b24-23+/t32-,37+/m0/s1
InChIKeyYUTDOVVYHNYBRX-XYCIHPRESA-N
MW501.63 g/mol
LogP8.84
Rot. Bonds4

About (12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol

(12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol (PubChem CID 155931216) has the molecular formula C37H27NO and a molecular weight of 501.63 g/mol. Its IUPAC name is (12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol.

Molecular Properties

Compound Name(12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol
PubChem CID155931216
Molecular FormulaC37H27NO
Molecular Weight501.63 g/mol
Exact Mass501.21
IUPAC Name(12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol
SMILESO[C@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc23)[C@@H]1/C=C/N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H27NO/c39-37-32(23-24-38-36(27-13-3-1-4-14-27)28-15-5-2-6-16-28)31-21-19-25-11-7-9-17-29(25)34(31)35-30-18-10-8-12-26(30)20-22-33(35)37/h1-24,32,37,39H/b24-23+/t32-,37+/m0/s1
InChIKeyYUTDOVVYHNYBRX-XYCIHPRESA-N
XLogP8.84
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol with MolForge

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Related Compounds

(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol
CID 155931213
(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol
CID 155931217
(1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol
CID 139186315
(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-9,10-dihydrophenanthren-9-ol
CID 155931212
(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-9,10-dihydrophenanthren-9-ol;ethyl acetate
CID 168303957
1,2,3,11,12,12a-Hexahydrobenzo(b)pyren-11-ol
CID 186571
2-[(2S)-2-[(1-hydroxy-1H-naphthalen-2-ylidene)amino]-3-naphthalen-2-ylpropyl]imino-1H-naphthalen-1-ol
CID 68655466
6-(10-Naphthalen-2-ylanthracen-9-yl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaen-19-ol
CID 91360899
[4-(N-methyl-C-naphthalen-1-ylcarbonimidoyl)phenyl]methanol
CID 122629914
1-Anthracen-9-yl-2-methylimino-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)ethanol
CID 142238417
[3-[3-[3-[(3Z)-4-(1-methyl-7-phenylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-[(E)-(7-phenyl-2H-naphthalen-1-ylidene)amino]methanol
CID 143190445
(3E)-N-[(2Z,5E)-4-methylidene-5-[(Z)-prop-1-enyl]octa-2,5,7-trien-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine;[2-methyl-3-(2-methylphenyl)-6-[(2-methylphenyl)-diphenylmethyl]phenyl]methanol
CID 145348232

Frequently Asked Questions

What is the IUPAC name of (12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol?
The IUPAC name of (12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol (CID 155931216) is (12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol.
What is the SMILES notation for (12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol?
The canonical SMILES for (12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol is O[C@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc23)[C@@H]1/C=C/N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol?
The InChIKey is YUTDOVVYHNYBRX-XYCIHPRESA-N. The full InChI is InChI=1S/C37H27NO/c39-37-32(23-24-38-36(27-13-3-1-4-14-27)28-15-5-2-6-16-28)31-21-19-25-11-7-9-17-29(25)34(31)35-30-18-10-8-12-26(30)20-22-33(35)37/h1-24,32,37,39H/b24-23+/t32-,37+/m0/s1.
What are the key properties of (12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol?
(12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol has a molecular weight of 501.63 g/mol, XLogP of 8.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol is sourced from PubChem (CID 155931216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).