(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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one

C45H78O10 — CID 71460613

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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one (PubChem CID 71460613) has the molecular formula C45H78O10 and a molecular weight of 779.11 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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
• PubChem CID: 71460613
• Molecular Formula: C45H78O10
• Molecular Weight: 779.11 g/mol
• Exact Mass: 778.56
• 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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
• SMILES: CCC[C@H]1[C@@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@H](O)CC)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
• InChI: InChI=1S/C45H78O10/c1-9-16-36-40-21-20-33(10-2)17-14-12-13-15-18-37(47)31(6)38(48)26-35(52-8)27-39(49)32(7)44(51)30(5)19-22-43(50)53-42(36)28-45(54-40)24-23-29(4)41(55-45)25-34(46)11-3/h12-14,17,19,22,29-42,44,46-49,51H,9-11,15-16,18,20-21,23-28H2,1-8H3/b13-12+,17-14+,22-19+/t29-,30-,31+,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,44+,45-/m0/s1
• InChIKey: XPDGDKXGWFERJN-XDZIDRGISA-N
• XLogP: 7.19
• TPSA: 155.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.11
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one (CID 71460613) 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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one is CCC[C@H]1[C@@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@H](O)CC)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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?

The InChIKey is XPDGDKXGWFERJN-XDZIDRGISA-N. The full InChI is InChI=1S/C45H78O10/c1-9-16-36-40-21-20-33(10-2)17-14-12-13-15-18-37(47)31(6)38(48)26-35(52-8)27-39(49)32(7)44(51)30(5)19-22-43(50)53-42(36)28-45(54-40)24-23-29(4)41(55-45)25-34(46)11-3/h12-14,17,19,22,29-42,44,46-49,51H,9-11,15-16,18,20-21,23-28H2,1-8H3/b13-12+,17-14+,22-19+/t29-,30-,31+,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,44+,45-/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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one has a molecular weight of 779.11 g/mol, XLogP of 7.19, 7 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-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one is sourced from PubChem (CID 71460613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).