(1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

C29H48O10 — CID 139585547

IUPAC(1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione
SMILESCC[C@H]1C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H48O10/c1-8-18-12-14(3)19(30)10-11-29(7)27(39-29)16(5)21(9-2)37-22(32)13-20(31)15(4)26(18)38-28-25(35)24(34)23(33)17(6)36-28/h10-11,14-18,20-21,23-28,31,33-35H,8-9,12-13H2,1-7H3/b11-10+/t14-,15+,16-,17+,18+,20-,21-,23+,24-,25-,26-,27+,28+,29+/m1/s1
InChIKeyTYULKRDSAGUMRU-KVIFQJCKSA-N
MW556.69 g/mol
LogP1.89
Rot. Bonds4

About (1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

(1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (PubChem CID 139585547) has the molecular formula C29H48O10 and a molecular weight of 556.69 g/mol. Its IUPAC name is (1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione.

Molecular Properties

Compound Name(1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione
PubChem CID139585547
Molecular FormulaC29H48O10
Molecular Weight556.69 g/mol
Exact Mass556.32
IUPAC Name(1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione
SMILESCC[C@H]1C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H48O10/c1-8-18-12-14(3)19(30)10-11-29(7)27(39-29)16(5)21(9-2)37-22(32)13-20(31)15(4)26(18)38-28-25(35)24(34)23(33)17(6)36-28/h10-11,14-18,20-21,23-28,31,33-35H,8-9,12-13H2,1-7H3/b11-10+/t14-,15+,16-,17+,18+,20-,21-,23+,24-,25-,26-,27+,28+,29+/m1/s1
InChIKeyTYULKRDSAGUMRU-KVIFQJCKSA-N
XLogP1.89
TPSA155.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione?
The IUPAC name of (1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (CID 139585547) is (1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione.
What is the SMILES notation for (1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione?
The canonical SMILES for (1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione is CC[C@H]1C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione?
The InChIKey is TYULKRDSAGUMRU-KVIFQJCKSA-N. The full InChI is InChI=1S/C29H48O10/c1-8-18-12-14(3)19(30)10-11-29(7)27(39-29)16(5)21(9-2)37-22(32)13-20(31)15(4)26(18)38-28-25(35)24(34)23(33)17(6)36-28/h10-11,14-18,20-21,23-28,31,33-35H,8-9,12-13H2,1-7H3/b11-10+/t14-,15+,16-,17+,18+,20-,21-,23+,24-,25-,26-,27+,28+,29+/m1/s1.
What are the key properties of (1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione?
(1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione has a molecular weight of 556.69 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7R,8S,9S,10S,12R,14E,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione is sourced from PubChem (CID 139585547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).