(2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one

C59H78N4O7 — CID 162836030

About (2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one

(2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one (PubChem CID 162836030) has the molecular formula C59H78N4O7 and a molecular weight of 955.29 g/mol. Its IUPAC name is (2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one.

Molecular Properties

• Compound Name: (2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one
• PubChem CID: 162836030
• Molecular Formula: C59H78N4O7
• Molecular Weight: 955.29 g/mol
• Exact Mass: 954.59
• IUPAC Name: (2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one
• SMILES: CC[C@H]1CC[C@H]2C[C@@H]3CCC[C@]34c3cc(c5c(c3)O[C@@]3(CNC)C[C@@H](CC#CO5)[C@H](C[C@H](O)OC5CCCC5)C3)N/C(=N\C)NC#CC[C@H]3CCC[C@]3(Cc3ccc(O)c(OC)c3)C(=O)/C=C/[C@@H]4[C@H]2C1
• InChI: InChI=1S/C59H78N4O7/c1-5-38-18-20-40-30-44-14-9-25-59(44)45-32-49(55-52(33-45)70-57(37-60-2)35-41(12-11-27-68-55)42(36-57)31-54(66)69-46-16-6-7-17-46)63-56(61-3)62-26-10-15-43-13-8-24-58(43,53(65)23-21-48(59)47(40)28-38)34-39-19-22-50(64)51(29-39)67-4/h19,21-23,29,32-33,38,40-44,46-48,54,60,64,66H,5-9,12-18,20,24-25,28,30-31,34-37H2,1-4H3,(H2,61,62,63)/b23-21+/t38-,40-,41+,42+,43+,44-,47-,48+,54+,57-,58+,59+/m0/s1
• InChIKey: DVZMUGDUNHQECN-CAALLBHBSA-N
• XLogP: 10.18
• TPSA: 142.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.29
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one?

The IUPAC name of (2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one (CID 162836030) is (2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one.

What is the SMILES notation for (2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one?

The canonical SMILES for (2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one is CC[C@H]1CC[C@H]2C[C@@H]3CCC[C@]34c3cc(c5c(c3)O[C@@]3(CNC)C[C@@H](CC#CO5)[C@H](C[C@H](O)OC5CCCC5)C3)N/C(=N\C)NC#CC[C@H]3CCC[C@]3(Cc3ccc(O)c(OC)c3)C(=O)/C=C/[C@@H]4[C@H]2C1.

What is the InChIKey of (2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one?

The InChIKey is DVZMUGDUNHQECN-CAALLBHBSA-N. The full InChI is InChI=1S/C59H78N4O7/c1-5-38-18-20-40-30-44-14-9-25-59(44)45-32-49(55-52(33-45)70-57(37-60-2)35-41(12-11-27-68-55)42(36-57)31-54(66)69-46-16-6-7-17-46)63-56(61-3)62-26-10-15-43-13-8-24-58(43,53(65)23-21-48(59)47(40)28-38)34-39-19-22-50(64)51(29-39)67-4/h19,21-23,29,32-33,38,40-44,46-48,54,60,64,66H,5-9,12-18,20,24-25,28,30-31,34-37H2,1-4H3,(H2,61,62,63)/b23-21+/t38-,40-,41+,42+,43+,44-,47-,48+,54+,57-,58+,59+/m0/s1.

What are the key properties of (2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one?

(2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one has a molecular weight of 955.29 g/mol, XLogP of 10.18, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one is sourced from PubChem (CID 162836030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).