(1S,3S,5'S,6S,6'S,8S,9E,14R,15R,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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

C47H80O16 — CID 6436235

IUPAC(1S,3S,5'S,6S,6'S,8S,9E,14R,15R,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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@H](O[C@H]3C[C@H](OC)[C@H](O)[C@@H](C)O3)[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/C47H80O16/c1-10-32(48)21-33-27(3)15-19-46(62-33)23-35-28(4)36(63-46)24-47(56)31(20-26(2)25-58-47)14-12-11-13-17-44(7,54)43(53)41(61-38-22-34(57-9)40(51)30(6)59-38)39(50)29(5)42(52)45(8,55)18-16-37(49)60-35/h12,14,16,18,26-36,38-43,48,50-56H,10-11,13,15,17,19-25H2,1-9H3/b14-12+,18-16+/t26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,38-,39+,40+,41-,42-,43+,44+,45+,46+,47-/m0/s1
InChIKeyNORZLTHXFWGSAT-TUHQYYMQSA-N
MW901.14 g/mol
LogP3.16
Rot. Bonds6

About (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 6436235) has the molecular formula C47H80O16 and a molecular weight of 901.14 g/mol. Its IUPAC name is (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 CID6436235
Molecular FormulaC47H80O16
Molecular Weight901.14 g/mol
Exact Mass900.54
IUPAC Name(1S,3S,5'S,6S,6'S,8S,9E,14R,15R,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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@H](O[C@H]3C[C@H](OC)[C@H](O)[C@@H](C)O3)[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/C47H80O16/c1-10-32(48)21-33-27(3)15-19-46(62-33)23-35-28(4)36(63-46)24-47(56)31(20-26(2)25-58-47)14-12-11-13-17-44(7,54)43(53)41(61-38-22-34(57-9)40(51)30(6)59-38)39(50)29(5)42(52)45(8,55)18-16-37(49)60-35/h12,14,16,18,26-36,38-43,48,50-56H,10-11,13,15,17,19-25H2,1-9H3/b14-12+,18-16+/t26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,38-,39+,40+,41-,42-,43+,44+,45+,46+,47-/m0/s1
InChIKeyNORZLTHXFWGSAT-TUHQYYMQSA-N
XLogP3.16
TPSA243.52 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.14
LogP ≤ 53.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 6436235) is (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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@H](O[C@H]3C[C@H](OC)[C@H](O)[C@@H](C)O3)[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,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 NORZLTHXFWGSAT-TUHQYYMQSA-N. The full InChI is InChI=1S/C47H80O16/c1-10-32(48)21-33-27(3)15-19-46(62-33)23-35-28(4)36(63-46)24-47(56)31(20-26(2)25-58-47)14-12-11-13-17-44(7,54)43(53)41(61-38-22-34(57-9)40(51)30(6)59-38)39(50)29(5)42(52)45(8,55)18-16-37(49)60-35/h12,14,16,18,26-36,38-43,48,50-56H,10-11,13,15,17,19-25H2,1-9H3/b14-12+,18-16+/t26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,38-,39+,40+,41-,42-,43+,44+,45+,46+,47-/m0/s1.
What are the key properties of (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 901.14 g/mol, XLogP of 3.16, 6 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5'S,6S,6'S,8S,9E,14R,15R,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 6436235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).