(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone

C21H28O14 — CID 101423086

IUPAC(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESC[C@@H]1OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC1=O
InChIInChI=1S/C21H28O14/c1-8-15(22)30-10(3)17(24)32-12(5)19(26)34-14(7)21(28)35-13(6)20(27)33-11(4)18(25)31-9(2)16(23)29-8/h8-14H,1-7H3/t8-,9-,10-,11-,12-,13-,14-/m0/s1
InChIKeyVOIMRKAVESNHRI-DXCABUDRSA-N
MW504.44 g/mol
LogP-0.48
Rot. Bonds

About (3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone (PubChem CID 101423086) has the molecular formula C21H28O14 and a molecular weight of 504.44 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
PubChem CID101423086
Molecular FormulaC21H28O14
Molecular Weight504.44 g/mol
Exact Mass504.15
IUPAC Name(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESC[C@@H]1OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC1=O
InChIInChI=1S/C21H28O14/c1-8-15(22)30-10(3)17(24)32-12(5)19(26)34-14(7)21(28)35-13(6)20(27)33-11(4)18(25)31-9(2)16(23)29-8/h8-14H,1-7H3/t8-,9-,10-,11-,12-,13-,14-/m0/s1
InChIKeyVOIMRKAVESNHRI-DXCABUDRSA-N
XLogP-0.48
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone (CID 101423086) is (3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone is C[C@@H]1OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone?
The InChIKey is VOIMRKAVESNHRI-DXCABUDRSA-N. The full InChI is InChI=1S/C21H28O14/c1-8-15(22)30-10(3)17(24)32-12(5)19(26)34-14(7)21(28)35-13(6)20(27)33-11(4)18(25)31-9(2)16(23)29-8/h8-14H,1-7H3/t8-,9-,10-,11-,12-,13-,14-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone?
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone has a molecular weight of 504.44 g/mol, XLogP of -0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 101423086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).