(1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

C45H74O12 — CID 102275672

About (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

(1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione (PubChem CID 102275672) has the molecular formula C45H74O12 and a molecular weight of 807.08 g/mol. Its IUPAC name is (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione.

Molecular Properties

• Compound Name: (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
• PubChem CID: 102275672
• Molecular Formula: C45H74O12
• Molecular Weight: 807.08 g/mol
• Exact Mass: 806.52
• IUPAC Name: (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-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@@H](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)O[C@@H]2C(C)[C@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)O[C@H](C[C@H]1O)[C@@H]2C
• InChI: InChI=1S/C45H74O12/c1-12-33-17-15-13-14-16-26(4)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)25(3)18-19-37(48)55-41-28(6)36(23-34(33)47)57-45(32(41)10)21-20-24(2)35(56-45)22-27(5)46/h13-15,17-19,24-36,38,40-42,46-47,49,51-52,54H,12,16,20-23H2,1-11H3/b14-13+,17-15+,19-18+/t24-,25-,26+,27+,28+,29-,30-,31-,32?,33-,34-,35-,36-,38+,40+,41+,42-,44+,45+/m1/s1
• InChIKey: SCVGLVGTMYJVOI-FAJFZQDBSA-N
• XLogP: 4.85
• 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	4.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?

The IUPAC name of (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione (CID 102275672) is (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-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 (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?

The canonical SMILES for (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-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@@H](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)O[C@@H]2C(C)[C@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)O[C@H](C[C@H]1O)[C@@H]2C.

What is the InChIKey of (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?

The InChIKey is SCVGLVGTMYJVOI-FAJFZQDBSA-N. The full InChI is InChI=1S/C45H74O12/c1-12-33-17-15-13-14-16-26(4)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)25(3)18-19-37(48)55-41-28(6)36(23-34(33)47)57-45(32(41)10)21-20-24(2)35(56-45)22-27(5)46/h13-15,17-19,24-36,38,40-42,46-47,49,51-52,54H,12,16,20-23H2,1-11H3/b14-13+,17-15+,19-18+/t24-,25-,26+,27+,28+,29-,30-,31-,32?,33-,34-,35-,36-,38+,40+,41+,42-,44+,45+/m1/s1.

What are the key properties of (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?

(1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-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 4.85, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22R,23R,25R,27S,28R,29S)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione is sourced from PubChem (CID 102275672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).