(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione

C31H42O7 — CID 6440785

IUPAC(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione
SMILESCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H](C1=O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
InChIInChI=1S/C31H42O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-26,28,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,28+,30-,31+/m0/s1
InChIKeyCZHVEYHEDZMISR-AODBFQNSSA-N
MW526.67 g/mol
LogP4.74
Rot. Bonds

About (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione

(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione (PubChem CID 6440785) has the molecular formula C31H42O7 and a molecular weight of 526.67 g/mol. Its IUPAC name is (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione.

Molecular Properties

Compound Name(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione
PubChem CID6440785
Molecular FormulaC31H42O7
Molecular Weight526.67 g/mol
Exact Mass526.29
IUPAC Name(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione
SMILESCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H](C1=O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
InChIInChI=1S/C31H42O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-26,28,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,28+,30-,31+/m0/s1
InChIKeyCZHVEYHEDZMISR-AODBFQNSSA-N
XLogP4.74
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione?
The IUPAC name of (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione (CID 6440785) is (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione.
What is the SMILES notation for (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione?
The canonical SMILES for (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione is CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H](C1=O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3.
What is the InChIKey of (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione?
The InChIKey is CZHVEYHEDZMISR-AODBFQNSSA-N. The full InChI is InChI=1S/C31H42O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-26,28,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,28+,30-,31+/m0/s1.
What are the key properties of (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione?
(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione has a molecular weight of 526.67 g/mol, XLogP of 4.74, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione is sourced from PubChem (CID 6440785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).