(1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one

C46H80O10 — CID 71455132

IUPAC(1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
SMILESCCCCC[C@H]1[C@@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@H]1CC[C@@H](CC)/C=C/C=C/CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](OC)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O2
InChIInChI=1S/C46H80O10/c1-9-11-14-18-37-41-22-21-35(10-2)17-15-12-13-16-19-38(48)33(6)39(49)27-36(53-8)28-40(50)34(7)45(52)31(4)20-23-44(51)54-43(37)29-46(55-41)25-24-30(3)42(56-46)26-32(5)47/h12-13,15,17,20,23,30-43,45,47-50,52H,9-11,14,16,18-19,21-22,24-29H2,1-8H3/b13-12+,17-15+,23-20+/t30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1
InChIKeyQLIMWTMFHLCREQ-NLHPMFDSSA-N
MW793.14 g/mol
LogP7.58
Rot. Bonds8

About (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one

(1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one (PubChem CID 71455132) has the molecular formula C46H80O10 and a molecular weight of 793.14 g/mol. Its IUPAC name is (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one.

Molecular Properties

Compound Name(1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
PubChem CID71455132
Molecular FormulaC46H80O10
Molecular Weight793.14 g/mol
Exact Mass792.58
IUPAC Name(1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
SMILESCCCCC[C@H]1[C@@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@H]1CC[C@@H](CC)/C=C/C=C/CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](OC)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O2
InChIInChI=1S/C46H80O10/c1-9-11-14-18-37-41-22-21-35(10-2)17-15-12-13-16-19-38(48)33(6)39(49)27-36(53-8)28-40(50)34(7)45(52)31(4)20-23-44(51)54-43(37)29-46(55-41)25-24-30(3)42(56-46)26-32(5)47/h12-13,15,17,20,23,30-43,45,47-50,52H,9-11,14,16,18-19,21-22,24-29H2,1-8H3/b13-12+,17-15+,23-20+/t30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1
InChIKeyQLIMWTMFHLCREQ-NLHPMFDSSA-N
XLogP7.58
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.14
LogP ≤ 57.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?
The IUPAC name of (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one (CID 71455132) is (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one.
What is the SMILES notation for (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?
The canonical SMILES for (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one is CCCCC[C@H]1[C@@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@H]1CC[C@@H](CC)/C=C/C=C/CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](OC)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O2.
What is the InChIKey of (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?
The InChIKey is QLIMWTMFHLCREQ-NLHPMFDSSA-N. The full InChI is InChI=1S/C46H80O10/c1-9-11-14-18-37-41-22-21-35(10-2)17-15-12-13-16-19-38(48)33(6)39(49)27-36(53-8)28-40(50)34(7)45(52)31(4)20-23-44(51)54-43(37)29-46(55-41)25-24-30(3)42(56-46)26-32(5)47/h12-13,15,17,20,23,30-43,45,47-50,52H,9-11,14,16,18-19,21-22,24-29H2,1-8H3/b13-12+,17-15+,23-20+/t30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1.
What are the key properties of (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?
(1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one has a molecular weight of 793.14 g/mol, XLogP of 7.58, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one is sourced from PubChem (CID 71455132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).