(4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

C45H74O12 — CID 6438916

About (4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

(4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione (PubChem CID 6438916) has the molecular formula C45H74O12 and a molecular weight of 807.08 g/mol. Its IUPAC name is (4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione.

Molecular Properties

• Compound Name: (4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
• PubChem CID: 6438916
• Molecular Formula: C45H74O12
• Molecular Weight: 807.08 g/mol
• Exact Mass: 806.52
• IUPAC Name: (4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
• SMILES: CC[C@H]1/C=C/C=C/C[C@@H](C)[C@](C)(O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)OC2CC(CC1O)OC1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)C2C
• InChI: InChI=1S/C45H74O12/c1-12-33-17-15-13-14-16-27(4)43(10,53)44(11,54)42(52)31(8)41(51)30(7)40(50)29(6)39(49)26(3)18-19-38(48)55-37-24-34(23-35(33)47)56-45(32(37)9)21-20-25(2)36(57-45)22-28(5)46/h13-15,17-19,25-37,39,41,46-47,49,51,53-54H,12,16,20-24H2,1-11H3/b14-13+,17-15+,19-18+/t25-,26-,27+,28+,29-,30-,31-,32?,33-,34?,35?,36-,37?,39+,41+,43-,44-,45?/m0/s1
• InChIKey: PIKJILHUPCWBCA-RNVXOAQASA-N
• XLogP: 5.00
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.08
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?

The IUPAC name of (4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione (CID 6438916) is (4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione.

What is the SMILES notation for (4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?

The canonical SMILES for (4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione is CC[C@H]1/C=C/C=C/C[C@@H](C)[C@](C)(O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)OC2CC(CC1O)OC1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)C2C.

What is the InChIKey of (4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?

The InChIKey is PIKJILHUPCWBCA-RNVXOAQASA-N. The full InChI is InChI=1S/C45H74O12/c1-12-33-17-15-13-14-16-27(4)43(10,53)44(11,54)42(52)31(8)41(51)30(7)40(50)29(6)39(49)26(3)18-19-38(48)55-37-24-34(23-35(33)47)56-45(32(37)9)21-20-25(2)36(57-45)22-28(5)46/h13-15,17-19,25-37,39,41,46-47,49,51,53-54H,12,16,20-24H2,1-11H3/b14-13+,17-15+,19-18+/t25-,26-,27+,28+,29-,30-,31-,32?,33-,34?,35?,36-,37?,39+,41+,43-,44-,45?/m0/s1.

What are the key properties of (4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?

(4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione has a molecular weight of 807.08 g/mol, XLogP of 5.00, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,28S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,15,16,28-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione is sourced from PubChem (CID 6438916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).