N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C20H33NO8S — CID 86576824

IUPACN-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESCC(=O)N[C@@H](CS)C(O)O.C[C@@H]1CCC2[C@@H](C)C(=O)OC3OC4(C)CCC1[C@]32OO4
InChIInChI=1S/C15H22O5.C5H11NO3S/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15;1-3(7)6-4(2-10)5(8)9/h8-11,13H,4-7H2,1-3H3;4-5,8-10H,2H2,1H3,(H,6,7)/t8-,9-,10?,11?,13?,14?,15-;4-/m10/s1
InChIKeyKFMLEEMVKXQQOW-IBXKJPBTSA-N
MW447.55 g/mol
LogP1.13
Rot. Bonds3

About N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 86576824) has the molecular formula C20H33NO8S and a molecular weight of 447.55 g/mol. Its IUPAC name is N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound NameN-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID86576824
Molecular FormulaC20H33NO8S
Molecular Weight447.55 g/mol
Exact Mass447.19
IUPAC NameN-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESCC(=O)N[C@@H](CS)C(O)O.C[C@@H]1CCC2[C@@H](C)C(=O)OC3OC4(C)CCC1[C@]32OO4
InChIInChI=1S/C15H22O5.C5H11NO3S/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15;1-3(7)6-4(2-10)5(8)9/h8-11,13H,4-7H2,1-3H3;4-5,8-10H,2H2,1H3,(H,6,7)/t8-,9-,10?,11?,13?,14?,15-;4-/m10/s1
InChIKeyKFMLEEMVKXQQOW-IBXKJPBTSA-N
XLogP1.13
TPSA123.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 88556342
(1S,4S,5R,8S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 162945835
(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 102244786
(1R,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 12814860
(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10779500
(5R,9R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 163061293
(1R,4S,8S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 154790380
(5R,9R,12S,13R)-9-deuterio-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 171391583
(1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11773175
(1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 73348370
(1S,4S,5R,8S,9R,12R)-10-(difluoromethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 59773637
(1R,4S,5R,8S,9R,12S,13R)-9-[(E)-but-2-enyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 118718605

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 86576824) is N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is CC(=O)N[C@@H](CS)C(O)O.C[C@@H]1CCC2[C@@H](C)C(=O)OC3OC4(C)CCC1[C@]32OO4.
What is the InChIKey of N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is KFMLEEMVKXQQOW-IBXKJPBTSA-N. The full InChI is InChI=1S/C15H22O5.C5H11NO3S/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15;1-3(7)6-4(2-10)5(8)9/h8-11,13H,4-7H2,1-3H3;4-5,8-10H,2H2,1H3,(H,6,7)/t8-,9-,10?,11?,13?,14?,15-;4-/m10/s1.
What are the key properties of N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 447.55 g/mol, XLogP of 1.13, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 86576824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).