(1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C55H69NO6 — CID 6726159

About (1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6726159) has the molecular formula C55H69NO6 and a molecular weight of 840.16 g/mol. Its IUPAC name is (1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 6726159
• Molecular Formula: C55H69NO6
• Molecular Weight: 840.16 g/mol
• Exact Mass: 839.51
• IUPAC Name: (1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CC1(C)[C@H]2CC[C@@H](CN(C[C@]3(O)CC[C@H]4[C@]56C=C[C@@]7(C=C5C(=O)c5ccc(-c8ccccc8)cc5)CC(O)CC[C@]7(C)[C@H]6CC[C@@]43C)C(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)[C@@H]1C2
• InChI: InChI=1S/C55H69NO6/c1-47(2)38-18-17-37(40(47)29-38)32-56(45(59)55-28-25-51(7,46(60)62-55)48(55,3)4)33-53(61)24-21-43-50(53,6)23-20-42-49(5)22-19-39(57)30-52(49)26-27-54(42,43)41(31-52)44(58)36-15-13-35(14-16-36)34-11-9-8-10-12-34/h8-16,26-27,31,37-40,42-43,57,61H,17-25,28-30,32-33H2,1-7H3/t37-,38-,39?,40-,42+,43+,49+,50-,51-,52-,53+,54+,55+/m0/s1
• InChIKey: FNXHKIBJAIEJNY-ZTGUUYSZSA-N
• XLogP: 10.15
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.16
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	2
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 (1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of (1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 6726159) is (1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for (1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for (1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@H]2CC[C@@H](CN(C[C@]3(O)CC[C@H]4[C@]56C=C[C@@]7(C=C5C(=O)c5ccc(-c8ccccc8)cc5)CC(O)CC[C@]7(C)[C@H]6CC[C@@]43C)C(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)[C@@H]1C2.

What is the InChIKey of (1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is FNXHKIBJAIEJNY-ZTGUUYSZSA-N. The full InChI is InChI=1S/C55H69NO6/c1-47(2)38-18-17-37(40(47)29-38)32-56(45(59)55-28-25-51(7,46(60)62-55)48(55,3)4)33-53(61)24-21-43-50(53,6)23-20-42-49(5)22-19-39(57)30-52(49)26-27-54(42,43)41(31-52)44(58)36-15-13-35(14-16-36)34-11-9-8-10-12-34/h8-16,26-27,31,37-40,42-43,57,61H,17-25,28-30,32-33H2,1-7H3/t37-,38-,39?,40-,42+,43+,49+,50-,51-,52-,53+,54+,55+/m0/s1.

What are the key properties of (1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

(1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 840.16 g/mol, XLogP of 10.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6726159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).