(1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

C37H56O10 — CID 25196986

IUPAC(1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILESCOCCOCO[C@@H]1/C(C)=C/CC2CC(C[C@]3(CCC(C)C(C(C)C)O3)O2)OC(=O)[C@@H]2C=C(C)[C@@H](O)C3OC/C(=C\C=C\C1C)C32O
InChIInChI=1S/C37H56O10/c1-22(2)32-25(5)13-14-36(47-32)19-29-18-28(46-36)12-11-24(4)33(44-21-42-16-15-41-7)23(3)9-8-10-27-20-43-34-31(38)26(6)17-30(35(39)45-29)37(27,34)40/h8-11,17,22-23,25,28-34,38,40H,12-16,18-21H2,1-7H3/b9-8+,24-11+,27-10+/t23?,25?,28?,29?,30-,31+,32?,33-,34?,36+,37?/m0/s1
InChIKeyCMZOLQQGUABKKN-XOQBNHOCSA-N
MW660.85 g/mol
LogP4.79
Rot. Bonds7

About (1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

(1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 25196986) has the molecular formula C37H56O10 and a molecular weight of 660.85 g/mol. Its IUPAC name is (1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

Molecular Properties

Compound Name(1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
PubChem CID25196986
Molecular FormulaC37H56O10
Molecular Weight660.85 g/mol
Exact Mass660.39
IUPAC Name(1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILESCOCCOCO[C@@H]1/C(C)=C/CC2CC(C[C@]3(CCC(C)C(C(C)C)O3)O2)OC(=O)[C@@H]2C=C(C)[C@@H](O)C3OC/C(=C\C=C\C1C)C32O
InChIInChI=1S/C37H56O10/c1-22(2)32-25(5)13-14-36(47-32)19-29-18-28(46-36)12-11-24(4)33(44-21-42-16-15-41-7)23(3)9-8-10-27-20-43-34-31(38)26(6)17-30(35(39)45-29)37(27,34)40/h8-11,17,22-23,25,28-34,38,40H,12-16,18-21H2,1-7H3/b9-8+,24-11+,27-10+/t23?,25?,28?,29?,30-,31+,32?,33-,34?,36+,37?/m0/s1
InChIKeyCMZOLQQGUABKKN-XOQBNHOCSA-N
XLogP4.79
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.85
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
The IUPAC name of (1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (CID 25196986) is (1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.
What is the SMILES notation for (1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
The canonical SMILES for (1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is COCCOCO[C@@H]1/C(C)=C/CC2CC(C[C@]3(CCC(C)C(C(C)C)O3)O2)OC(=O)[C@@H]2C=C(C)[C@@H](O)C3OC/C(=C\C=C\C1C)C32O.
What is the InChIKey of (1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
The InChIKey is CMZOLQQGUABKKN-XOQBNHOCSA-N. The full InChI is InChI=1S/C37H56O10/c1-22(2)32-25(5)13-14-36(47-32)19-29-18-28(46-36)12-11-24(4)33(44-21-42-16-15-41-7)23(3)9-8-10-27-20-43-34-31(38)26(6)17-30(35(39)45-29)37(27,34)40/h8-11,17,22-23,25,28-34,38,40H,12-16,18-21H2,1-7H3/b9-8+,24-11+,27-10+/t23?,25?,28?,29?,30-,31+,32?,33-,34?,36+,37?/m0/s1.
What are the key properties of (1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
(1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one has a molecular weight of 660.85 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,10E,12S,14E,16E,21R)-21,24-dihydroxy-12-(2-methoxyethoxymethoxy)-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is sourced from PubChem (CID 25196986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).