(1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane

C30H50O3 — CID 125029942

IUPAC(1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H]4OC(C)(C)O[C@@H]4CC[C@]5(C)[C@H]3CC[C@]21C
InChIInChI=1S/C30H50O3/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-25-30(32-25)26-24(31-27(4,5)33-26)14-16-29(30,7)23(20)13-15-28(21,22)6/h18-26H,8-17H2,1-7H3/t19-,20-,21-,22+,23-,24+,25-,26+,28-,29+,30+/m0/s1
InChIKeyAAJXVQUPOZZQLH-GXJCBKHJSA-N
MW458.73 g/mol
LogP7.37
Rot. Bonds5

About (1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane

(1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane (PubChem CID 125029942) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane.

Molecular Properties

Compound Name(1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane
PubChem CID125029942
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H]4OC(C)(C)O[C@@H]4CC[C@]5(C)[C@H]3CC[C@]21C
InChIInChI=1S/C30H50O3/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-25-30(32-25)26-24(31-27(4,5)33-26)14-16-29(30,7)23(20)13-15-28(21,22)6/h18-26H,8-17H2,1-7H3/t19-,20-,21-,22+,23-,24+,25-,26+,28-,29+,30+/m0/s1
InChIKeyAAJXVQUPOZZQLH-GXJCBKHJSA-N
XLogP7.37
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane with MolForge

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Related Compounds

(1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol
CID 134931154
[(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54577681
(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 13247303
(1S,2R,5S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 6453234
(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane
CID 170426806
(1S,2R,5R,7R,9S,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane
CID 99600503
[(5S,7S,9R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane
CID 91747705
(1S,2R,5S,11S,12S,15R,16R)-7-hydroperoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxatetracyclo[9.7.0.02,7.012,16]octadecane-5,9-diol
CID 101207209
[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] formate
CID 14331625
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol;piperidine
CID 131715040

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane?
The IUPAC name of (1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane (CID 125029942) is (1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane.
What is the SMILES notation for (1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane?
The canonical SMILES for (1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H]4OC(C)(C)O[C@@H]4CC[C@]5(C)[C@H]3CC[C@]21C.
What is the InChIKey of (1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane?
The InChIKey is AAJXVQUPOZZQLH-GXJCBKHJSA-N. The full InChI is InChI=1S/C30H50O3/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-25-30(32-25)26-24(31-27(4,5)33-26)14-16-29(30,7)23(20)13-15-28(21,22)6/h18-26H,8-17H2,1-7H3/t19-,20-,21-,22+,23-,24+,25-,26+,28-,29+,30+/m0/s1.
What are the key properties of (1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane?
(1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane has a molecular weight of 458.73 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,6R,9S,10S,13S,14R,17R,21R)-10,14,19,19-tetramethyl-9-[(2S)-6-methylheptan-2-yl]-2,18,20-trioxahexacyclo[12.7.0.01,3.05,13.06,10.017,21]henicosane is sourced from PubChem (CID 125029942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).