(1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one

C40H68O12 — CID 102602383

IUPAC(1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one
SMILESCC[C@@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)C[C@@H](O)[C@](C)(O)CCC/C=C/[C@@H]3C[C@H](C)CO[C@@]3(O)C[C@H](O2)[C@H]1C
InChIInChI=1S/C40H68O12/c1-8-29(41)19-31-25(3)13-17-39(51-31)21-32-27(5)33(52-39)22-40(48)28(18-24(2)23-49-40)12-10-9-11-15-37(6,46)34(43)20-30(42)26(4)36(45)38(7,47)16-14-35(44)50-32/h10,12,14,16,24-34,36,41-43,45-48H,8-9,11,13,15,17-23H2,1-7H3/b12-10+,16-14+/t24-,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,36-,37+,38+,39+,40-/m0/s1
InChIKeyBNVZCZJOQPRHLO-SMUQHDSOSA-N
MW740.97 g/mol
LogP3.65
Rot. Bonds3

About (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one

(1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one (PubChem CID 102602383) has the molecular formula C40H68O12 and a molecular weight of 740.97 g/mol. Its IUPAC name is (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one.

Molecular Properties

Compound Name(1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one
PubChem CID102602383
Molecular FormulaC40H68O12
Molecular Weight740.97 g/mol
Exact Mass740.47
IUPAC Name(1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one
SMILESCC[C@@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)C[C@@H](O)[C@](C)(O)CCC/C=C/[C@@H]3C[C@H](C)CO[C@@]3(O)C[C@H](O2)[C@H]1C
InChIInChI=1S/C40H68O12/c1-8-29(41)19-31-25(3)13-17-39(51-31)21-32-27(5)33(52-39)22-40(48)28(18-24(2)23-49-40)12-10-9-11-15-37(6,46)34(43)20-30(42)26(4)36(45)38(7,47)16-14-35(44)50-32/h10,12,14,16,24-34,36,41-43,45-48H,8-9,11,13,15,17-23H2,1-7H3/b12-10+,16-14+/t24-,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,36-,37+,38+,39+,40-/m0/s1
InChIKeyBNVZCZJOQPRHLO-SMUQHDSOSA-N
XLogP3.65
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.97
LogP ≤ 53.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one?
The IUPAC name of (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one (CID 102602383) is (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one.
What is the SMILES notation for (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one?
The canonical SMILES for (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one is CC[C@@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)C[C@@H](O)[C@](C)(O)CCC/C=C/[C@@H]3C[C@H](C)CO[C@@]3(O)C[C@H](O2)[C@H]1C.
What is the InChIKey of (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one?
The InChIKey is BNVZCZJOQPRHLO-SMUQHDSOSA-N. The full InChI is InChI=1S/C40H68O12/c1-8-29(41)19-31-25(3)13-17-39(51-31)21-32-27(5)33(52-39)22-40(48)28(18-24(2)23-49-40)12-10-9-11-15-37(6,46)34(43)20-30(42)26(4)36(45)38(7,47)16-14-35(44)50-32/h10,12,14,16,24-34,36,41-43,45-48H,8-9,11,13,15,17-23H2,1-7H3/b12-10+,16-14+/t24-,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,36-,37+,38+,39+,40-/m0/s1.
What are the key properties of (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one?
(1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one has a molecular weight of 740.97 g/mol, XLogP of 3.65, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one is sourced from PubChem (CID 102602383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).