14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one

C31H46O8 — CID 123572479

IUPAC14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
SMILESCC1(C)OC2C3CCC4C56COC(O1)(C(O)C5C(C)(C)CC1=C6OC(OCCCCO)CC1)C24C(=O)C3(C)C
InChIInChI=1S/C31H46O8/c1-26(2)15-17-9-12-20(35-14-8-7-13-32)37-23(17)29-16-36-31(22(33)21(26)29)30-19(29)11-10-18(27(3,4)25(30)34)24(30)38-28(5,6)39-31/h18-22,24,32-33H,7-16H2,1-6H3
InChIKeyHPQKEOWAOJSQBQ-UHFFFAOYSA-N
MW546.70 g/mol
LogP4.07
Rot. Bonds5

About 14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one

14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one (PubChem CID 123572479) has the molecular formula C31H46O8 and a molecular weight of 546.70 g/mol. Its IUPAC name is 14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one.

Molecular Properties

Compound Name14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
PubChem CID123572479
Molecular FormulaC31H46O8
Molecular Weight546.70 g/mol
Exact Mass546.32
IUPAC Name14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
SMILESCC1(C)OC2C3CCC4C56COC(O1)(C(O)C5C(C)(C)CC1=C6OC(OCCCCO)CC1)C24C(=O)C3(C)C
InChIInChI=1S/C31H46O8/c1-26(2)15-17-9-12-20(35-14-8-7-13-32)37-23(17)29-16-36-31(22(33)21(26)29)30-19(29)11-10-18(27(3,4)25(30)34)24(30)38-28(5,6)39-31/h18-22,24,32-33H,7-16H2,1-6H3
InChIKeyHPQKEOWAOJSQBQ-UHFFFAOYSA-N
XLogP4.07
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one with MolForge

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Related Compounds

(1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
CID 121262643
(1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione
CID 121262669
(1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one
CID 162090884
(1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one
CID 121265825
(1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde
CID 129024391
(1S,2S,5S,6R,11S,12R,13S,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307705
(1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307658
(1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol
CID 56926395
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,5S,8R,9R,13R,14S,15R,19S)-19-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7-oxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-yl]oxy]oxan-3-yl] acetate
CID 101199245
6-pentoxyoxan-2-one
CID 70139952
(4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 42646423
4-(3,3-dimethylcyclobutyl)oxybutan-1-ol
CID 58375966

Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one?
The IUPAC name of 14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one (CID 123572479) is 14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one.
What is the SMILES notation for 14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one?
The canonical SMILES for 14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one is CC1(C)OC2C3CCC4C56COC(O1)(C(O)C5C(C)(C)CC1=C6OC(OCCCCO)CC1)C24C(=O)C3(C)C.
What is the InChIKey of 14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one?
The InChIKey is HPQKEOWAOJSQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O8/c1-26(2)15-17-9-12-20(35-14-8-7-13-32)37-23(17)29-16-36-31(22(33)21(26)29)30-19(29)11-10-18(27(3,4)25(30)34)24(30)38-28(5,6)39-31/h18-22,24,32-33H,7-16H2,1-6H3.
What are the key properties of 14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one?
14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one has a molecular weight of 546.70 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one is sourced from PubChem (CID 123572479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).