(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one

C32H56O8 — CID 59078325

IUPAC(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
SMILES[3H]O[C@H]1[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)[C@@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H](C(=C)[C@@H](CC)OC(=O)[C@@H]1C)[C@H]2C
InChIInChI=1S/C32H56O8/c1-13-24-20(6)27-23(9)26(39-31(10,11)40-27)17(3)15-32(12,35)28(21(7)25(33)22(8)29(34)37-24)38-30-19(5)16(2)14-18(4)36-30/h16-19,21-28,30,33,35H,6,13-15H2,1-5,7-12H3/t16-,17+,18+,19+,21-,22+,23-,24+,25-,26-,27-,28+,30?,32-/m0/s1/i33T
InChIKeyPHPLCBPPOTWBIW-APCOMSAZSA-N
MW570.80 g/mol
LogP5.24
Rot. Bonds4

About (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one

(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one (PubChem CID 59078325) has the molecular formula C32H56O8 and a molecular weight of 570.80 g/mol. Its IUPAC name is (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one.

Molecular Properties

Compound Name(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
PubChem CID59078325
Molecular FormulaC32H56O8
Molecular Weight570.80 g/mol
Exact Mass570.41
IUPAC Name(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
SMILES[3H]O[C@H]1[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)[C@@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H](C(=C)[C@@H](CC)OC(=O)[C@@H]1C)[C@H]2C
InChIInChI=1S/C32H56O8/c1-13-24-20(6)27-23(9)26(39-31(10,11)40-27)17(3)15-32(12,35)28(21(7)25(33)22(8)29(34)37-24)38-30-19(5)16(2)14-18(4)36-30/h16-19,21-28,30,33,35H,6,13-15H2,1-5,7-12H3/t16-,17+,18+,19+,21-,22+,23-,24+,25-,26-,27-,28+,30?,32-/m0/s1/i33T
InChIKeyPHPLCBPPOTWBIW-APCOMSAZSA-N
XLogP5.24
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.80
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lyngbouilloside
CID 10371085
alpha,alpha'-Trehalose 6-mycolate
CID 44176383
Milbemycin Beta9
CID 10650518
(1S,7E,9S,11S,12S)-1-hydroxy-13-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-7,12-dimethyl-5-[(1E,3E)-octa-1,3,7-trienyl]-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
CID 156010571
(1S,2S,7E,9S,11S,12S)-1-hydroxy-13-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-5-[(1E,3E)-octa-1,3,7-trienyl]-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
CID 156011514
(1S,2S,7E,9S,11R)-1-hydroxy-13-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7-dimethyl-5-[(1E,3E)-octa-1,3,7-trienyl]-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
CID 156012315
(1S,2S,7E,9S,11S,12S)-13-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-1-hydroxy-9-methoxy-2,7,12-trimethyl-5-[(1E,3E)-octa-1,3,7-trienyl]-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
CID 156021851
CID 10698827
CID 10698827
CID 10793705
CID 10793705
Aabomycin A
CID 10032713
8,9-Dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
CID 85219644
alpha,alpha'-Trehalose 6,6'-bismycolate
CID 44176384

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?
The IUPAC name of (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one (CID 59078325) is (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one.
What is the SMILES notation for (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?
The canonical SMILES for (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one is [3H]O[C@H]1[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)[C@@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H](C(=C)[C@@H](CC)OC(=O)[C@@H]1C)[C@H]2C.
What is the InChIKey of (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?
The InChIKey is PHPLCBPPOTWBIW-APCOMSAZSA-N. The full InChI is InChI=1S/C32H56O8/c1-13-24-20(6)27-23(9)26(39-31(10,11)40-27)17(3)15-32(12,35)28(21(7)25(33)22(8)29(34)37-24)38-30-19(5)16(2)14-18(4)36-30/h16-19,21-28,30,33,35H,6,13-15H2,1-5,7-12H3/t16-,17+,18+,19+,21-,22+,23-,24+,25-,26-,27-,28+,30?,32-/m0/s1/i33T.
What are the key properties of (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?
(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one has a molecular weight of 570.80 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one is sourced from PubChem (CID 59078325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).