(2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C20H39NO5 — CID 71207084

IUPAC(2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC1CCC[C@](C)(O)C[C@H](C)CN(C)C(C)[C@@H](O)C(C)(O)[C@H](C)OC1=O
InChIInChI=1S/C20H39NO5/c1-13-11-19(5,24)10-8-9-14(2)18(23)26-16(4)20(6,25)17(22)15(3)21(7)12-13/h13-17,22,24-25H,8-12H2,1-7H3/t13-,14?,15?,16-,17+,19-,20?/m0/s1
InChIKeyKLFXDCCQFYEBPS-RVEIIUFQSA-N
MW373.53 g/mol
LogP1.95
Rot. Bonds

About (2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 71207084) has the molecular formula C20H39NO5 and a molecular weight of 373.53 g/mol. Its IUPAC name is (2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID71207084
Molecular FormulaC20H39NO5
Molecular Weight373.53 g/mol
Exact Mass373.28
IUPAC Name(2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC1CCC[C@](C)(O)C[C@H](C)CN(C)C(C)[C@@H](O)C(C)(O)[C@H](C)OC1=O
InChIInChI=1S/C20H39NO5/c1-13-11-19(5,24)10-8-9-14(2)18(23)26-16(4)20(6,25)17(22)15(3)21(7)12-13/h13-17,22,24-25H,8-12H2,1-7H3/t13-,14?,15?,16-,17+,19-,20?/m0/s1
InChIKeyKLFXDCCQFYEBPS-RVEIIUFQSA-N
XLogP1.95
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 71207084) is (2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC1CCC[C@](C)(O)C[C@H](C)CN(C)C(C)[C@@H](O)C(C)(O)[C@H](C)OC1=O.
What is the InChIKey of (2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is KLFXDCCQFYEBPS-RVEIIUFQSA-N. The full InChI is InChI=1S/C20H39NO5/c1-13-11-19(5,24)10-8-9-14(2)18(23)26-16(4)20(6,25)17(22)15(3)21(7)12-13/h13-17,22,24-25H,8-12H2,1-7H3/t13-,14?,15?,16-,17+,19-,20?/m0/s1.
What are the key properties of (2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
(2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 373.53 g/mol, XLogP of 1.95, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 71207084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).