(10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one

C42H38N4O6 — CID 162191697

About (10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one

(10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one (PubChem CID 162191697) has the molecular formula C42H38N4O6 and a molecular weight of 694.79 g/mol. Its IUPAC name is (10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one.

Molecular Properties

• Compound Name: (10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one
• PubChem CID: 162191697
• Molecular Formula: C42H38N4O6
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.28
• IUPAC Name: (10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one
• SMILES: CC(C)[C@H](O)C(=O)CC1Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C42H38N4O6/c1-19(2)33-40-45-35-37(52-40)42-27-10-6-9-25(24-8-5-7-22-12-13-26(32(22)24)31-18-43-39(35)50-31)34(27)46-41(42)51-30-14-11-21(16-28(30)42)15-23(38(49)44-33)17-29(47)36(48)20(3)4/h5-11,13-14,16,18-20,23,33,36,41,46,48H,12,15,17H2,1-4H3,(H,44,49)/t23?,33-,36-,41-,42?/m0/s1
• InChIKey: ZLAIXLLBAGEMHQ-IJNLUODISA-N
• XLogP: 6.74
• TPSA: 139.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one?

The IUPAC name of (10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one (CID 162191697) is (10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one.

What is the SMILES notation for (10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one?

The canonical SMILES for (10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one is CC(C)[C@H](O)C(=O)CC1Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)[C@H](C(C)C)NC1=O.

What is the InChIKey of (10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one?

The InChIKey is ZLAIXLLBAGEMHQ-IJNLUODISA-N. The full InChI is InChI=1S/C42H38N4O6/c1-19(2)33-40-45-35-37(52-40)42-27-10-6-9-25(24-8-5-7-22-12-13-26(32(22)24)31-18-43-39(35)50-31)34(27)46-41(42)51-30-14-11-21(16-28(30)42)15-23(38(49)44-33)17-29(47)36(48)20(3)4/h5-11,13-14,16,18-20,23,33,36,41,46,48H,12,15,17H2,1-4H3,(H,44,49)/t23?,33-,36-,41-,42?/m0/s1.

What are the key properties of (10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one?

(10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one has a molecular weight of 694.79 g/mol, XLogP of 6.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one is sourced from PubChem (CID 162191697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).