(1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one

C30H46O6 — CID 163127215

About (1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one

(1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one (PubChem CID 163127215) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one.

Molecular Properties

• Compound Name: (1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one
• PubChem CID: 163127215
• Molecular Formula: C30H46O6
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.33
• IUPAC Name: (1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one
• SMILES: C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC(=O)[C@]2(C)[C@@H]13
• InChI: InChI=1S/C30H46O6/c1-15-12-16-22(25(4,5)34)36-30(35-16)21(15)27(7)20(32)13-29-14-28(29)11-10-19(31)24(2,3)17(28)8-9-18(29)26(27,6)23(30)33/h15-19,21-23,31,33-34H,8-14H2,1-7H3/t15-,16-,17+,18+,19+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
• InChIKey: DTVYENCIHOXUAR-NOTXHZHCSA-N
• XLogP: 3.84
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one?

The IUPAC name of (1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one (CID 163127215) is (1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one.

What is the SMILES notation for (1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one?

The canonical SMILES for (1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one is C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC(=O)[C@]2(C)[C@@H]13.

What is the InChIKey of (1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one?

The InChIKey is DTVYENCIHOXUAR-NOTXHZHCSA-N. The full InChI is InChI=1S/C30H46O6/c1-15-12-16-22(25(4,5)34)36-30(35-16)21(15)27(7)20(32)13-29-14-28(29)11-10-19(31)24(2,3)17(28)8-9-18(29)26(27,6)23(30)33/h15-19,21-23,31,33-34H,8-14H2,1-7H3/t15-,16-,17+,18+,19+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1.

What are the key properties of (1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one?

(1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one has a molecular weight of 502.69 g/mol, XLogP of 3.84, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one is sourced from PubChem (CID 163127215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).