(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E,11R)-11-(ethylamino)-1,11-dihydroxy-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

C34H56N2O6 — CID 162837851

About (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E,11R)-11-(ethylamino)-1,11-dihydroxy-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,11R)-11-(ethylamino)-1,11-dihydroxy-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 162837851) has the molecular formula C34H56N2O6 and a molecular weight of 588.83 g/mol. Its IUPAC name is (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E,11R)-11-(ethylamino)-1,11-dihydroxy-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,11R)-11-(ethylamino)-1,11-dihydroxy-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: 162837851
• Molecular Formula: C34H56N2O6
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.41
• IUPAC Name: (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E,11R)-11-(ethylamino)-1,11-dihydroxy-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
• SMILES: 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)[C@@H](O)NCC
• InChI: InChI=1S/C34H56N2O6/c1-6-36-32(41)25(3)12-7-10-24(2)11-8-13-27(23-39)29-16-18-34(31(29)40)30(14-9-21-37)28(26(4)22-38)15-17-33(34,42)19-20-35-5/h8,11-13,22,29-32,35-37,39-42H,2,6-7,9-10,14-21,23H2,1,3-5H3/b11-8+,25-12+,27-13-,28-26-/t29-,30-,31+,32+,33-,34+/m0/s1
• InChIKey: RXYQUANIGLKRQC-YNNJWNMOSA-N
• XLogP: 3.47
• TPSA: 142.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E,11R)-11-(ethylamino)-1,11-dihydroxy-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,11R)-11-(ethylamino)-1,11-dihydroxy-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 162837851) is (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E,11R)-11-(ethylamino)-1,11-dihydroxy-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,11R)-11-(ethylamino)-1,11-dihydroxy-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,11R)-11-(ethylamino)-1,11-dihydroxy-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)[C@@H](O)NCC.

What is the InChIKey of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E,11R)-11-(ethylamino)-1,11-dihydroxy-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 RXYQUANIGLKRQC-YNNJWNMOSA-N. The full InChI is InChI=1S/C34H56N2O6/c1-6-36-32(41)25(3)12-7-10-24(2)11-8-13-27(23-39)29-16-18-34(31(29)40)30(14-9-21-37)28(26(4)22-38)15-17-33(34,42)19-20-35-5/h8,11-13,22,29-32,35-37,39-42H,2,6-7,9-10,14-21,23H2,1,3-5H3/b11-8+,25-12+,27-13-,28-26-/t29-,30-,31+,32+,33-,34+/m0/s1.

What are the key properties of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E,11R)-11-(ethylamino)-1,11-dihydroxy-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,11R)-11-(ethylamino)-1,11-dihydroxy-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 588.83 g/mol, XLogP of 3.47, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E,11R)-11-(ethylamino)-1,11-dihydroxy-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 162837851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).