(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one

C30H52O6 — CID 151757537

IUPAC(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILESCCC[C@H]([C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H52O6/c1-7-8-18(27(34)26(33)17(4)16(2)3)20-9-10-21-19-15-36-28(35)23-13-24(31)25(32)14-30(23,6)22(19)11-12-29(20,21)5/h16-27,31-34H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22-,23+,24-,25+,26+,27+,29+,30+/m0/s1
InChIKeyRPWCSLJNAQAQOE-XQKHJTAJSA-N
MW508.74 g/mol
LogP4.17
Rot. Bonds7

About (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (PubChem CID 151757537) has the molecular formula C30H52O6 and a molecular weight of 508.74 g/mol. Its IUPAC name is (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one.

Molecular Properties

Compound Name(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
PubChem CID151757537
Molecular FormulaC30H52O6
Molecular Weight508.74 g/mol
Exact Mass508.38
IUPAC Name(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILESCCC[C@H]([C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H52O6/c1-7-8-18(27(34)26(33)17(4)16(2)3)20-9-10-21-19-15-36-28(35)23-13-24(31)25(32)14-30(23,6)22(19)11-12-29(20,21)5/h16-27,31-34H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22-,23+,24-,25+,26+,27+,29+,30+/m0/s1
InChIKeyRPWCSLJNAQAQOE-XQKHJTAJSA-N
XLogP4.17
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.74
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one with MolForge

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Related Compounds

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 101249003
(1R,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181621
(1S,2R,4R,5S,7S,11S,12S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 57404554
(1S,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181623
(1R,2R,4R,5S,7R,11R,12S,15R,16R)-15-[(2S,3R,4S,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 53393717
(1R,2R,4S,5R,7S,11R,12S,15S,16S)-15-[(2R,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 98078312
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 18635280
(2R,4R,5S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-methylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 135016205
(1S,2R,4S,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10255205
(1S,2R,4S,5R,7R,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10323491
(2R,4R,5S,7S,15R,16S)-15-[(3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 20835641
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-6-methyl-5-(trideuteriomethyl)heptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 11329247

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The IUPAC name of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (CID 151757537) is (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one.
What is the SMILES notation for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The canonical SMILES for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one is CCC[C@H]([C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The InChIKey is RPWCSLJNAQAQOE-XQKHJTAJSA-N. The full InChI is InChI=1S/C30H52O6/c1-7-8-18(27(34)26(33)17(4)16(2)3)20-9-10-21-19-15-36-28(35)23-13-24(31)25(32)14-30(23,6)22(19)11-12-29(20,21)5/h16-27,31-34H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22-,23+,24-,25+,26+,27+,29+,30+/m0/s1.
What are the key properties of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one has a molecular weight of 508.74 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one is sourced from PubChem (CID 151757537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).