(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal

C34H56N2O5 — CID 162930868

IUPAC(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
SMILESC=C(/C=C/C=C(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)CC/C=C(\C)CNCC
InChIInChI=1S/C34H56N2O5/c1-6-36-22-26(3)12-7-10-25(2)11-8-13-28(24-39)30-16-18-34(32(30)40)31(14-9-21-37)29(27(4)23-38)15-17-33(34,41)19-20-35-5/h8,11-13,23,30-32,35-37,39-41H,2,6-7,9-10,14-22,24H2,1,3-5H3/b11-8+,26-12+,28-13-,29-27-/t30-,31-,32+,33-,34+/m0/s1
InChIKeyVGYQIXYSKFKMKY-OVXGYFJRSA-N
MW572.83 g/mol
LogP4.15
Rot. Bonds17

About (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal

(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal (PubChem CID 162930868) has the molecular formula C34H56N2O5 and a molecular weight of 572.83 g/mol. Its IUPAC name is (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal.

Molecular Properties

Compound Name(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
PubChem CID162930868
Molecular FormulaC34H56N2O5
Molecular Weight572.83 g/mol
Exact Mass572.42
IUPAC Name(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
SMILESC=C(/C=C/C=C(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)CC/C=C(\C)CNCC
InChIInChI=1S/C34H56N2O5/c1-6-36-22-26(3)12-7-10-25(2)11-8-13-28(24-39)30-16-18-34(32(30)40)31(14-9-21-37)29(27(4)23-38)15-17-33(34,41)19-20-35-5/h8,11-13,23,30-32,35-37,39-41H,2,6-7,9-10,14-22,24H2,1,3-5H3/b11-8+,26-12+,28-13-,29-27-/t30-,31-,32+,33-,34+/m0/s1
InChIKeyVGYQIXYSKFKMKY-OVXGYFJRSA-N
XLogP4.15
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 54.15
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 (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
The IUPAC name of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal (CID 162930868) is (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal.
What is the SMILES notation for (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
The canonical SMILES for (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal is C=C(/C=C/C=C(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)CC/C=C(\C)CNCC.
What is the InChIKey of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
The InChIKey is VGYQIXYSKFKMKY-OVXGYFJRSA-N. The full InChI is InChI=1S/C34H56N2O5/c1-6-36-22-26(3)12-7-10-25(2)11-8-13-28(24-39)30-16-18-34(32(30)40)31(14-9-21-37)29(27(4)23-38)15-17-33(34,41)19-20-35-5/h8,11-13,23,30-32,35-37,39-41H,2,6-7,9-10,14-22,24H2,1,3-5H3/b11-8+,26-12+,28-13-,29-27-/t30-,31-,32+,33-,34+/m0/s1.
What are the key properties of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal has a molecular weight of 572.83 g/mol, XLogP of 4.15, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal is sourced from PubChem (CID 162930868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).