(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one

C37H66O6 — CID 11801833

IUPAC(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
SMILESCCCCCCCCCCCC[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H66O6/c1-6-7-8-9-10-11-12-13-14-15-16-24(2)34(41)35(42)25(3)27-17-18-28-26-21-33(40)43-32-22-30(38)31(39)23-37(32,5)29(26)19-20-36(27,28)4/h24-32,34-35,38-39,41-42H,6-23H2,1-5H3/t24-,25-,26-,27+,28-,29-,30-,31+,32-,34+,35+,36+,37+/m0/s1
InChIKeyVANDRMKYMASGTR-GCLUHCDVSA-N
MW606.93 g/mol
LogP7.19
Rot. Bonds15

About (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one (PubChem CID 11801833) has the molecular formula C37H66O6 and a molecular weight of 606.93 g/mol. Its IUPAC name is (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one.

Molecular Properties

Compound Name(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
PubChem CID11801833
Molecular FormulaC37H66O6
Molecular Weight606.93 g/mol
Exact Mass606.49
IUPAC Name(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
SMILESCCCCCCCCCCCC[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H66O6/c1-6-7-8-9-10-11-12-13-14-15-16-24(2)34(41)35(42)25(3)27-17-18-28-26-21-33(40)43-32-22-30(38)31(39)23-37(32,5)29(26)19-20-36(27,28)4/h24-32,34-35,38-39,41-42H,6-23H2,1-5H3/t24-,25-,26-,27+,28-,29-,30-,31+,32-,34+,35+,36+,37+/m0/s1
InChIKeyVANDRMKYMASGTR-GCLUHCDVSA-N
XLogP7.19
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one with MolForge

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Related Compounds

(2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
CID 10815026
(2R,3S,5S,8S,9S,10R,13S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(2S,3R,4R,5S)-3,4,7-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 56928128
(2S,3R,5R,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10005309
(2R,3S,10R,13S,17R)-17-[(3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 70861779
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039044
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039037
(2R,3S,5R,8R,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 161437148
(2S,3R,5S,8R,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 161437149
(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,3S,10R,13S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 25221090
(2S,3R,10R,13S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 59444577
(2S,3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 10696547

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one?
The IUPAC name of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one (CID 11801833) is (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one.
What is the SMILES notation for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one?
The canonical SMILES for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one is CCCCCCCCCCCC[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)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-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one?
The InChIKey is VANDRMKYMASGTR-GCLUHCDVSA-N. The full InChI is InChI=1S/C37H66O6/c1-6-7-8-9-10-11-12-13-14-15-16-24(2)34(41)35(42)25(3)27-17-18-28-26-21-33(40)43-32-22-30(38)31(39)23-37(32,5)29(26)19-20-36(27,28)4/h24-32,34-35,38-39,41-42H,6-23H2,1-5H3/t24-,25-,26-,27+,28-,29-,30-,31+,32-,34+,35+,36+,37+/m0/s1.
What are the key properties of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one?
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one has a molecular weight of 606.93 g/mol, XLogP of 7.19, 15 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-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one is sourced from PubChem (CID 11801833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).