(1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one

C37H56O6 — CID 162829998

About (1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one

(1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one (PubChem CID 162829998) has the molecular formula C37H56O6 and a molecular weight of 596.85 g/mol. Its IUPAC name is (1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one.

Molecular Properties

• Compound Name: (1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one
• PubChem CID: 162829998
• Molecular Formula: C37H56O6
• Molecular Weight: 596.85 g/mol
• Exact Mass: 596.41
• IUPAC Name: (1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one
• SMILES: CC1(C)C[C@@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)([C@H](O)CO)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@@]3(O)C=C[C@H]4CCC[C@@]4(C1)[C@@]23CO
• InChI: InChI=1S/C37H56O6/c1-30(2)17-24-23-16-25(40)29-31(3)13-11-27(41)34(6,28(42)18-38)26(31)10-14-32(29,4)33(23,5)20-36(43)15-9-22-8-7-12-35(22,19-30)37(24,36)21-39/h9,15-16,22,24,26-29,38-39,41-43H,7-8,10-14,17-21H2,1-6H3/t22-,24-,26+,27+,28-,29-,31+,32-,33-,34+,35+,36+,37-/m1/s1
• InChIKey: ILXYAYNHOGRSRV-NDIJRHDGSA-N
• XLogP: 4.96
• TPSA: 118.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.85
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one?

The IUPAC name of (1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one (CID 162829998) is (1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one.

What is the SMILES notation for (1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one?

The canonical SMILES for (1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one is CC1(C)C[C@@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)([C@H](O)CO)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@@]3(O)C=C[C@H]4CCC[C@@]4(C1)[C@@]23CO.

What is the InChIKey of (1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one?

The InChIKey is ILXYAYNHOGRSRV-NDIJRHDGSA-N. The full InChI is InChI=1S/C37H56O6/c1-30(2)17-24-23-16-25(40)29-31(3)13-11-27(41)34(6,28(42)18-38)26(31)10-14-32(29,4)33(23,5)20-36(43)15-9-22-8-7-12-35(22,19-30)37(24,36)21-39/h9,15-16,22,24,26-29,38-39,41-43H,7-8,10-14,17-21H2,1-6H3/t22-,24-,26+,27+,28-,29-,31+,32-,33-,34+,35+,36+,37-/m1/s1.

What are the key properties of (1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one?

(1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one has a molecular weight of 596.85 g/mol, XLogP of 4.96, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one is sourced from PubChem (CID 162829998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).