(1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one

C32H47NO3 — CID 134132001

IUPAC(1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one
SMILESC=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)c6c(noc6C)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C32H47NO3/c1-18(2)20-11-14-32(17-34)16-15-29(6)21(25(20)32)9-10-23-30(29,7)13-12-22-28(4,5)27(35)26-24(31(22,23)8)19(3)36-33-26/h20-23,25,34H,1,9-17H2,2-8H3/t20-,21+,22-,23-,25+,29+,30+,31-,32+/m0/s1
InChIKeyXXLFELVHQDPPFG-ODNUERSKSA-N
MW493.73 g/mol
LogP7.29
Rot. Bonds2

About (1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one

(1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one (PubChem CID 134132001) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is (1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one.

Molecular Properties

Compound Name(1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one
PubChem CID134132001
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Name(1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one
SMILESC=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)c6c(noc6C)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C32H47NO3/c1-18(2)20-11-14-32(17-34)16-15-29(6)21(25(20)32)9-10-23-30(29,7)13-12-22-28(4,5)27(35)26-24(31(22,23)8)19(3)36-33-26/h20-23,25,34H,1,9-17H2,2-8H3/t20-,21+,22-,23-,25+,29+,30+,31-,32+/m0/s1
InChIKeyXXLFELVHQDPPFG-ODNUERSKSA-N
XLogP7.29
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one?
The IUPAC name of (1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one (CID 134132001) is (1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one.
What is the SMILES notation for (1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one?
The canonical SMILES for (1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one is C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)c6c(noc6C)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one?
The InChIKey is XXLFELVHQDPPFG-ODNUERSKSA-N. The full InChI is InChI=1S/C32H47NO3/c1-18(2)20-11-14-32(17-34)16-15-29(6)21(25(20)32)9-10-23-30(29,7)13-12-22-28(4,5)27(35)26-24(31(22,23)8)19(3)36-33-26/h20-23,25,34H,1,9-17H2,2-8H3/t20-,21+,22-,23-,25+,29+,30+,31-,32+/m0/s1.
What are the key properties of (1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one?
(1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one has a molecular weight of 493.73 g/mol, XLogP of 7.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one is sourced from PubChem (CID 134132001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).