(1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C50H75NO13 — CID 173499077

About (1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 173499077) has the molecular formula C50H75NO13 and a molecular weight of 898.14 g/mol. Its IUPAC name is (1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 173499077
• Molecular Formula: C50H75NO13
• Molecular Weight: 898.14 g/mol
• Exact Mass: 897.52
• IUPAC Name: (1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H](C[C@@H]4CC[C@@H](O)[C@H](OC)C4)C(CC(=O)[C@H](C)/C=C(/C)[C@H](O)[C@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)OC(=O)[C@H]32
• InChI: InChI=1S/C50H75NO13/c1-28-14-11-10-12-15-29(2)40(60-7)26-35-19-17-33(6)50(59,64-35)47(56)48(57)51-21-13-16-36-37(24-34-18-20-38(52)42(25-34)61-8)41(63-49(58)43(36)51)27-39(53)30(3)23-32(5)45(55)46(62-9)44(54)31(4)22-28/h10-12,14-15,23,28,30-31,33-38,40-43,45-46,52,55,59H,13,16-22,24-27H2,1-9H3/b12-10-,14-11-,29-15?,32-23-/t28-,30-,31-,33-,34+,35+,36?,37+,38-,40+,41?,42-,43+,45+,46-,50-/m1/s1
• InChIKey: PNVGTWKBECNTAB-WLYJQUPMSA-N
• XLogP: 5.40
• TPSA: 195.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.14
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 173499077) is (1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H](C[C@@H]4CC[C@@H](O)[C@H](OC)C4)C(CC(=O)[C@H](C)/C=C(/C)[C@H](O)[C@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)OC(=O)[C@H]32.

What is the InChIKey of (1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is PNVGTWKBECNTAB-WLYJQUPMSA-N. The full InChI is InChI=1S/C50H75NO13/c1-28-14-11-10-12-15-29(2)40(60-7)26-35-19-17-33(6)50(59,64-35)47(56)48(57)51-21-13-16-36-37(24-34-18-20-38(52)42(25-34)61-8)41(63-49(58)43(36)51)27-39(53)30(3)23-32(5)45(55)46(62-9)44(54)31(4)22-28/h10-12,14-15,23,28,30-31,33-38,40-43,45-46,52,55,59H,13,16-22,24-27H2,1-9H3/b12-10-,14-11-,29-15?,32-23-/t28-,30-,31-,33-,34+,35+,36?,37+,38-,40+,41?,42-,43+,45+,46-,50-/m1/s1.

What are the key properties of (1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

(1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 898.14 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 173499077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).