(1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol

C27H40N2O3 — CID 155545560

IUPAC(1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol
SMILESC[C@@H](O)[C@@]12Cc3c(CO)cnn3C[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C27H40N2O3/c1-16(31)27-12-24-17(15-30)13-28-29(24)14-19(27)11-23-21-5-4-18-10-20(32)6-8-25(18,2)22(21)7-9-26(23,27)3/h4,13,16,19-23,30-32H,5-12,14-15H2,1-3H3/t16-,19+,20+,21-,22+,23+,25+,26+,27+/m1/s1
InChIKeyMKORGAGKIIWAGX-WYQQBTRUSA-N
MW440.63 g/mol
LogP3.85
Rot. Bonds2

About (1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol

(1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol (PubChem CID 155545560) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is (1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol.

Molecular Properties

Compound Name(1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol
PubChem CID155545560
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name(1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol
SMILESC[C@@H](O)[C@@]12Cc3c(CO)cnn3C[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C27H40N2O3/c1-16(31)27-12-24-17(15-30)13-28-29(24)14-19(27)11-23-21-5-4-18-10-20(32)6-8-25(18,2)22(21)7-9-26(23,27)3/h4,13,16,19-23,30-32H,5-12,14-15H2,1-3H3/t16-,19+,20+,21-,22+,23+,25+,26+,27+/m1/s1
InChIKeyMKORGAGKIIWAGX-WYQQBTRUSA-N
XLogP3.85
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol?
The IUPAC name of (1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol (CID 155545560) is (1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol.
What is the SMILES notation for (1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol?
The canonical SMILES for (1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol is C[C@@H](O)[C@@]12Cc3c(CO)cnn3C[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol?
The InChIKey is MKORGAGKIIWAGX-WYQQBTRUSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-16(31)27-12-24-17(15-30)13-28-29(24)14-19(27)11-23-21-5-4-18-10-20(32)6-8-25(18,2)22(21)7-9-26(23,27)3/h4,13,16,19-23,30-32H,5-12,14-15H2,1-3H3/t16-,19+,20+,21-,22+,23+,25+,26+,27+/m1/s1.
What are the key properties of (1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol?
(1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol has a molecular weight of 440.63 g/mol, XLogP of 3.85, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol is sourced from PubChem (CID 155545560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).