2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

C41H64N2O5 — CID 163046566

IUPAC2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
SMILESC=C(C=CC=C(CO)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)CCC=C(C)CNCC1CCCCC1
InChIInChI=1S/C41H64N2O5/c1-29(10-8-12-30(2)25-43-26-32-13-6-5-7-14-32)11-9-15-35(28-46)36-18-20-41(39(36)47)38-33(19-23-44)16-17-34(37(38)31(3)27-45)24-40(41,48)21-22-42-4/h9,11-12,15-17,27,32-34,36,38-39,42-44,46-48H,1,5-8,10,13-14,18-26,28H2,2-4H3
InChIKeyHITXQSQGIPMBBA-UHFFFAOYSA-N
MW664.97 g/mol
LogP5.73
Rot. Bonds17

About 2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (PubChem CID 163046566) has the molecular formula C41H64N2O5 and a molecular weight of 664.97 g/mol. Its IUPAC name is 2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal.

Molecular Properties

Compound Name2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
PubChem CID163046566
Molecular FormulaC41H64N2O5
Molecular Weight664.97 g/mol
Exact Mass664.48
IUPAC Name2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
SMILESC=C(C=CC=C(CO)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)CCC=C(C)CNCC1CCCCC1
InChIInChI=1S/C41H64N2O5/c1-29(10-8-12-30(2)25-43-26-32-13-6-5-7-14-32)11-9-15-35(28-46)36-18-20-41(39(36)47)38-33(19-23-44)16-17-34(37(38)31(3)27-45)24-40(41,48)21-22-42-4/h9,11-12,15-17,27,32-34,36,38-39,42-44,46-48H,1,5-8,10,13-14,18-26,28H2,2-4H3
InChIKeyHITXQSQGIPMBBA-UHFFFAOYSA-N
XLogP5.73
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.97
LogP ≤ 55.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
The IUPAC name of 2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (CID 163046566) is 2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal.
What is the SMILES notation for 2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
The canonical SMILES for 2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is C=C(C=CC=C(CO)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)CCC=C(C)CNCC1CCCCC1.
What is the InChIKey of 2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
The InChIKey is HITXQSQGIPMBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N2O5/c1-29(10-8-12-30(2)25-43-26-32-13-6-5-7-14-32)11-9-15-35(28-46)36-18-20-41(39(36)47)38-33(19-23-44)16-17-34(37(38)31(3)27-45)24-40(41,48)21-22-42-4/h9,11-12,15-17,27,32-34,36,38-39,42-44,46-48H,1,5-8,10,13-14,18-26,28H2,2-4H3.
What are the key properties of 2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal has a molecular weight of 664.97 g/mol, XLogP of 5.73, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3'-[11-(cyclohexylmethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is sourced from PubChem (CID 163046566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).