(1R,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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

C34H50O7 — CID 100926912

IUPAC(1R,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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
SMILESCO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\COC1[C@@]42O)O[C@@]1(CC[C@H](C)C(C(C)C)O1)C3
InChIInChI=1S/C34H50O7/c1-20(2)29-23(5)13-14-33(41-29)18-27-17-26(40-33)12-11-22(4)15-21(3)9-8-10-25-19-38-31-30(37-7)24(6)16-28(32(35)39-27)34(25,31)36/h8-11,16,20-21,23,26-31,36H,12-15,17-19H2,1-7H3/b9-8+,22-11+,25-10+/t21-,23-,26+,27-,28-,29?,30+,31?,33+,34+/m0/s1
InChIKeyYBJSTUGBKLGANY-IBLIFQGCSA-N
MW570.77 g/mol
LogP5.82
Rot. Bonds2

About (1R,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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 100926912) has the molecular formula C34H50O7 and a molecular weight of 570.77 g/mol. Its IUPAC name is (1R,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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 CID100926912
Molecular FormulaC34H50O7
Molecular Weight570.77 g/mol
Exact Mass570.36
IUPAC Name(1R,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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
SMILESCO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\COC1[C@@]42O)O[C@@]1(CC[C@H](C)C(C(C)C)O1)C3
InChIInChI=1S/C34H50O7/c1-20(2)29-23(5)13-14-33(41-29)18-27-17-26(40-33)12-11-22(4)15-21(3)9-8-10-25-19-38-31-30(37-7)24(6)16-28(32(35)39-27)34(25,31)36/h8-11,16,20-21,23,26-31,36H,12-15,17-19H2,1-7H3/b9-8+,22-11+,25-10+/t21-,23-,26+,27-,28-,29?,30+,31?,33+,34+/m0/s1
InChIKeyYBJSTUGBKLGANY-IBLIFQGCSA-N
XLogP5.82
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 55.82
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,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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 100926912) is (1R,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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 CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\COC1[C@@]42O)O[C@@]1(CC[C@H](C)C(C(C)C)O1)C3.
What is the InChIKey of (1R,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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 YBJSTUGBKLGANY-IBLIFQGCSA-N. The full InChI is InChI=1S/C34H50O7/c1-20(2)29-23(5)13-14-33(41-29)18-27-17-26(40-33)12-11-22(4)15-21(3)9-8-10-25-19-38-31-30(37-7)24(6)16-28(32(35)39-27)34(25,31)36/h8-11,16,20-21,23,26-31,36H,12-15,17-19H2,1-7H3/b9-8+,22-11+,25-10+/t21-,23-,26+,27-,28-,29?,30+,31?,33+,34+/m0/s1.
What are the key properties of (1R,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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,4S,5'S,6R,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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 570.77 g/mol, XLogP of 5.82, 2 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,8R,10E,13R,14E,16E,21R,24S)-24-hydroxy-21-methoxy-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 100926912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).