(1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one

C42H65NO8 — CID 162998237

About (1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one

(1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one (PubChem CID 162998237) has the molecular formula C42H65NO8 and a molecular weight of 711.98 g/mol. Its IUPAC name is (1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one.

Molecular Properties

• Compound Name: (1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one
• PubChem CID: 162998237
• Molecular Formula: C42H65NO8
• Molecular Weight: 711.98 g/mol
• Exact Mass: 711.47
• IUPAC Name: (1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one
• SMILES: C=C1CCCC(=O)[C@@]2(CC[C@H](C)CN)CCC([C@@H]3C[C@H](C)C(=O)O3)=C(C)[C@@H]2/C=C(\C)[C@H](O)C[C@H]2O[C@@]3(CC[C@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)C[C@H]2C
• InChI: InChI=1S/C42H65NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20,26,28-29,31,33-36,44,47H,1,8-19,21-24,43H2,2-7H3/b27-20+/t26-,28-,29+,31-,33-,34+,35+,36-,39+,40-,41+,42-/m0/s1
• InChIKey: ADNABQGXTLLQSS-KGIONHEFSA-N
• XLogP: 6.98
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.98
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one?

The IUPAC name of (1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one (CID 162998237) is (1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one.

What is the SMILES notation for (1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one?

The canonical SMILES for (1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one is C=C1CCCC(=O)[C@@]2(CC[C@H](C)CN)CCC([C@@H]3C[C@H](C)C(=O)O3)=C(C)[C@@H]2/C=C(\C)[C@H](O)C[C@H]2O[C@@]3(CC[C@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)C[C@H]2C.

What is the InChIKey of (1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one?

The InChIKey is ADNABQGXTLLQSS-KGIONHEFSA-N. The full InChI is InChI=1S/C42H65NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20,26,28-29,31,33-36,44,47H,1,8-19,21-24,43H2,2-7H3/b27-20+/t26-,28-,29+,31-,33-,34+,35+,36-,39+,40-,41+,42-/m0/s1.

What are the key properties of (1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one?

(1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one has a molecular weight of 711.98 g/mol, XLogP of 6.98, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one is sourced from PubChem (CID 162998237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).