(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C25H40O7 — CID 158249493

IUPAC(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C25H40O7/c1-10-19-25(8)18(11-20(26)32-25)15(4)21(27)13(2)12-24(7,30-9)17(6)14(3)22(28)16(5)23(29)31-19/h13-19H,10-12H2,1-9H3/t13-,14-,15-,16-,17-,18-,19-,24-,25+/m1/s1
InChIKeyWIAMUZPFWNGJHT-XEPZHCEMSA-N
MW452.59 g/mol
LogP3.76
Rot. Bonds2

About (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 158249493) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID158249493
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C25H40O7/c1-10-19-25(8)18(11-20(26)32-25)15(4)21(27)13(2)12-24(7,30-9)17(6)14(3)22(28)16(5)23(29)31-19/h13-19H,10-12H2,1-9H3/t13-,14-,15-,16-,17-,18-,19-,24-,25+/m1/s1
InChIKeyWIAMUZPFWNGJHT-XEPZHCEMSA-N
XLogP3.76
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Related Compounds

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 71158684
8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23547994
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-6-yl] prop-2-enoate
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(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 88971654
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CID 59982893
(2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid
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CID 91382414
ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 159499877
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide
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(1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 158249493) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C.
What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is WIAMUZPFWNGJHT-XEPZHCEMSA-N. The full InChI is InChI=1S/C25H40O7/c1-10-19-25(8)18(11-20(26)32-25)15(4)21(27)13(2)12-24(7,30-9)17(6)14(3)22(28)16(5)23(29)31-19/h13-19H,10-12H2,1-9H3/t13-,14-,15-,16-,17-,18-,19-,24-,25+/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 452.59 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 158249493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).