2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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

C38H60N2O6 — CID 162826305

IUPAC2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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=C/C=C(/COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(O)CCNC)CC/C=C(\C)CNCC
InChIInChI=1S/C38H60N2O6/c1-6-40-24-28(3)11-7-9-27(2)10-8-12-32(26-46-22-21-42)33-15-17-38(36(33)44)35-30(16-20-41)13-14-31(34(35)29(4)25-43)23-37(38,45)18-19-39-5/h8,10-14,25,30-31,33,35-36,39-42,44-45H,2,6-7,9,15-24,26H2,1,3-5H3/b10-8+,28-11+,32-12-,34-29?/t30-,31-,33-,35-,36+,37+,38+/m0/s1
InChIKeyWNZQWMHAJNQDTP-PHVHOGEVSA-N
MW640.91 g/mol
LogP4.19
Rot. Bonds19

About 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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 162826305) has the molecular formula C38H60N2O6 and a molecular weight of 640.91 g/mol. Its IUPAC name is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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 CID162826305
Molecular FormulaC38H60N2O6
Molecular Weight640.91 g/mol
Exact Mass640.45
IUPAC Name2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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=C/C=C(/COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(O)CCNC)CC/C=C(\C)CNCC
InChIInChI=1S/C38H60N2O6/c1-6-40-24-28(3)11-7-9-27(2)10-8-12-32(26-46-22-21-42)33-15-17-38(36(33)44)35-30(16-20-41)13-14-31(34(35)29(4)25-43)23-37(38,45)18-19-39-5/h8,10-14,25,30-31,33,35-36,39-42,44-45H,2,6-7,9,15-24,26H2,1,3-5H3/b10-8+,28-11+,32-12-,34-29?/t30-,31-,33-,35-,36+,37+,38+/m0/s1
InChIKeyWNZQWMHAJNQDTP-PHVHOGEVSA-N
XLogP4.19
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 54.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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 162826305) is 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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=C/C=C(/COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(O)CCNC)CC/C=C(\C)CNCC.
What is the InChIKey of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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 WNZQWMHAJNQDTP-PHVHOGEVSA-N. The full InChI is InChI=1S/C38H60N2O6/c1-6-40-24-28(3)11-7-9-27(2)10-8-12-32(26-46-22-21-42)33-15-17-38(36(33)44)35-30(16-20-41)13-14-31(34(35)29(4)25-43)23-37(38,45)18-19-39-5/h8,10-14,25,30-31,33,35-36,39-42,44-45H,2,6-7,9,15-24,26H2,1,3-5H3/b10-8+,28-11+,32-12-,34-29?/t30-,31-,33-,35-,36+,37+,38+/m0/s1.
What are the key properties of 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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 640.91 g/mol, XLogP of 4.19, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-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 162826305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).