(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

C27H48O5 — CID 101207209

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O)OC4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H48O5/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)31-27(32-30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24?,25-,26-,27?/m1/s1
InChIKeyUTIKZPPLXALPSZ-XXGHXXDPSA-N
MW452.68 g/mol
LogP5.98
Rot. Bonds6

About (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

(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 (PubChem CID 101207209) has the molecular formula C27H48O5 and a molecular weight of 452.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101207209
Molecular FormulaC27H48O5
Molecular Weight452.68 g/mol
Exact Mass452.35
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O)OC4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H48O5/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)31-27(32-30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24?,25-,26-,27?/m1/s1
InChIKeyUTIKZPPLXALPSZ-XXGHXXDPSA-N
XLogP5.98
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6-diol
CID 56661828
(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
(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
CID 10993152
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 15053841
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-(77Br)bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 162480762

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O)OC4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is UTIKZPPLXALPSZ-XXGHXXDPSA-N. The full InChI is InChI=1S/C27H48O5/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)31-27(32-30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24?,25-,26-,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.68 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101207209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).