(1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid

C37H56O5 — CID 163100888

About (1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid

(1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid (PubChem CID 163100888) has the molecular formula C37H56O5 and a molecular weight of 580.85 g/mol. Its IUPAC name is (1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid
• PubChem CID: 163100888
• Molecular Formula: C37H56O5
• Molecular Weight: 580.85 g/mol
• Exact Mass: 580.41
• IUPAC Name: (1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid
• SMILES: CCC[C@@H]1[C@]23CC[C@H]4[C@@]56CC=C[C@](CC[C@@H]5C[C@@]5(C)[C@@H]7C[C@](C)(C(=O)O)CC[C@]7(C)CC[C@]45C)(C[C@]1(O)OC2)[C@]36CO
• InChI: InChI=1S/C37H56O5/c1-6-8-26-34-14-10-25-31(4)18-17-29(2)15-16-30(3,28(39)40)20-27(29)32(31,5)19-24-9-13-33(21-36(26,41)42-23-34)11-7-12-35(24,25)37(33,34)22-38/h7,11,24-27,38,41H,6,8-10,12-23H2,1-5H3,(H,39,40)/t24-,25-,26-,27-,29-,30-,31-,32+,33+,34+,35-,36+,37-/m1/s1
• InChIKey: XZSUJEFZSOAABH-MCUHIRRPSA-N
• XLogP: 7.35
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.85
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid?

The IUPAC name of (1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid (CID 163100888) is (1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid.

What is the SMILES notation for (1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid?

The canonical SMILES for (1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid is CCC[C@@H]1[C@]23CC[C@H]4[C@@]56CC=C[C@](CC[C@@H]5C[C@@]5(C)[C@@H]7C[C@](C)(C(=O)O)CC[C@]7(C)CC[C@]45C)(C[C@]1(O)OC2)[C@]36CO.

What is the InChIKey of (1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid?

The InChIKey is XZSUJEFZSOAABH-MCUHIRRPSA-N. The full InChI is InChI=1S/C37H56O5/c1-6-8-26-34-14-10-25-31(4)18-17-29(2)15-16-30(3,28(39)40)20-27(29)32(31,5)19-24-9-13-33(21-36(26,41)42-23-34)11-7-12-35(24,25)37(33,34)22-38/h7,11,24-27,38,41H,6,8-10,12-23H2,1-5H3,(H,39,40)/t24-,25-,26-,27-,29-,30-,31-,32+,33+,34+,35-,36+,37-/m1/s1.

What are the key properties of (1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid?

(1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid has a molecular weight of 580.85 g/mol, XLogP of 7.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid is sourced from PubChem (CID 163100888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).