2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde

C39H64N2O6 — CID 162825885

IUPAC2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde
SMILESC=C(C=CC=C(CO)C1CCC2(C(CCCO)C3=C(C=O)CCCC3CC2(O)CCNC)C1O)CCC=C(C)CNC(C)CCOC
InChIInChI=1S/C39H64N2O6/c1-28(10-6-12-29(2)25-41-30(3)18-23-47-5)11-7-14-32(26-43)34-17-19-39(37(34)45)35(16-9-22-42)36-31(13-8-15-33(36)27-44)24-38(39,46)20-21-40-4/h7,11-12,14,27,30-31,34-35,37,40-43,45-46H,1,6,8-10,13,15-26H2,2-5H3
InChIKeyLCJRIEFNLOXWQC-UHFFFAOYSA-N
MW656.95 g/mol
LogP4.94
Rot. Bonds20

About 2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde

2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde (PubChem CID 162825885) has the molecular formula C39H64N2O6 and a molecular weight of 656.95 g/mol. Its IUPAC name is 2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde.

Molecular Properties

Compound Name2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde
PubChem CID162825885
Molecular FormulaC39H64N2O6
Molecular Weight656.95 g/mol
Exact Mass656.48
IUPAC Name2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde
SMILESC=C(C=CC=C(CO)C1CCC2(C(CCCO)C3=C(C=O)CCCC3CC2(O)CCNC)C1O)CCC=C(C)CNC(C)CCOC
InChIInChI=1S/C39H64N2O6/c1-28(10-6-12-29(2)25-41-30(3)18-23-47-5)11-7-14-32(26-43)34-17-19-39(37(34)45)35(16-9-22-42)36-31(13-8-15-33(36)27-44)24-38(39,46)20-21-40-4/h7,11-12,14,27,30-31,34-35,37,40-43,45-46H,1,6,8-10,13,15-26H2,2-5H3
InChIKeyLCJRIEFNLOXWQC-UHFFFAOYSA-N
XLogP4.94
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.95
LogP ≤ 54.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?
The IUPAC name of 2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde (CID 162825885) is 2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde.
What is the SMILES notation for 2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?
The canonical SMILES for 2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde is C=C(C=CC=C(CO)C1CCC2(C(CCCO)C3=C(C=O)CCCC3CC2(O)CCNC)C1O)CCC=C(C)CNC(C)CCOC.
What is the InChIKey of 2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?
The InChIKey is LCJRIEFNLOXWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N2O6/c1-28(10-6-12-29(2)25-41-30(3)18-23-47-5)11-7-14-32(26-43)34-17-19-39(37(34)45)35(16-9-22-42)36-31(13-8-15-33(36)27-44)24-38(39,46)20-21-40-4/h7,11-12,14,27,30-31,34-35,37,40-43,45-46H,1,6,8-10,13,15-26H2,2-5H3.
What are the key properties of 2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?
2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde has a molecular weight of 656.95 g/mol, XLogP of 4.94, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2',6-dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde is sourced from PubChem (CID 162825885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).