(1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione

C29H38O11 — CID 137117258

About (1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione

(1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione (PubChem CID 137117258) has the molecular formula C29H38O11 and a molecular weight of 562.61 g/mol. Its IUPAC name is (1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione.

Molecular Properties

• Compound Name: (1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione
• PubChem CID: 137117258
• Molecular Formula: C29H38O11
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.24
• IUPAC Name: (1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione
• SMILES: C[C@H](O)[C@@H]1/C=C\C=C\C(=O)O[C@H]2C[C@@H]3O[C@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@@H]4O[C@]4(C)[C@H](O)CO1)[C@@]2(C)[C@@]31CO1
• InChI: InChI=1S/C29H38O11/c1-15(30)16-7-5-6-8-20(32)37-18-11-19-29(14-36-29)27(18,4)28(10-9-25(2)21(39-25)22(28)38-19)13-35-24(33)23-26(3,40-23)17(31)12-34-16/h5-8,15-19,21-23,30-31H,9-14H2,1-4H3/b7-5-,8-6+/t15-,16-,17+,18-,19-,21-,22-,23-,25+,26+,27-,28+,29+/m0/s1
• InChIKey: DGBITFNXKQHKLI-UFZYMFBKSA-N
• XLogP: 0.74
• TPSA: 149.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione?

The IUPAC name of (1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione (CID 137117258) is (1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione.

What is the SMILES notation for (1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione?

The canonical SMILES for (1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione is C[C@H](O)[C@@H]1/C=C\C=C\C(=O)O[C@H]2C[C@@H]3O[C@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@@H]4O[C@]4(C)[C@H](O)CO1)[C@@]2(C)[C@@]31CO1.

What is the InChIKey of (1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione?

The InChIKey is DGBITFNXKQHKLI-UFZYMFBKSA-N. The full InChI is InChI=1S/C29H38O11/c1-15(30)16-7-5-6-8-20(32)37-18-11-19-29(14-36-29)27(18,4)28(10-9-25(2)21(39-25)22(28)38-19)13-35-24(33)23-26(3,40-23)17(31)12-34-16/h5-8,15-19,21-23,30-31H,9-14H2,1-4H3/b7-5-,8-6+/t15-,16-,17+,18-,19-,21-,22-,23-,25+,26+,27-,28+,29+/m0/s1.

What are the key properties of (1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione?

(1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione has a molecular weight of 562.61 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione is sourced from PubChem (CID 137117258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).