(10S,21S)-13-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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

C43H38N4O6 — CID 157241622

About (10S,21S)-13-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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 157241622) has the molecular formula C43H38N4O6 and a molecular weight of 706.80 g/mol. Its IUPAC name is (10S,21S)-13-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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: 157241622
• Molecular Formula: C43H38N4O6
• Molecular Weight: 706.80 g/mol
• Exact Mass: 706.28
• IUPAC Name: (10S,21S)-13-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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]1NC(=O)C(CC(=O)C2(O)CCCC2)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24
• InChI: InChI=1S/C43H38N4O6/c1-21(2)34-40-46-36-37(53-40)43-28-10-6-9-26(25-8-5-7-23-12-13-27(33(23)25)31-20-44-39(36)51-31)35(28)47-41(43)52-30-14-11-22(18-29(30)43)17-24(38(49)45-34)19-32(48)42(50)15-3-4-16-42/h5-11,13-14,18,20-21,24,34,41,47,50H,3-4,12,15-17,19H2,1-2H3,(H,45,49)/t24?,34-,41-,43?/m0/s1
• InChIKey: BHMLNJIQZNTGAF-CTAXKGGNSA-N
• XLogP: 7.03
• TPSA: 139.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.80
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10S,21S)-13-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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 157241622) is (10S,21S)-13-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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]1NC(=O)C(CC(=O)C2(O)CCCC2)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24.

What is the InChIKey of (10S,21S)-13-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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 BHMLNJIQZNTGAF-CTAXKGGNSA-N. The full InChI is InChI=1S/C43H38N4O6/c1-21(2)34-40-46-36-37(53-40)43-28-10-6-9-26(25-8-5-7-23-12-13-27(33(23)25)31-20-44-39(36)51-31)35(28)47-41(43)52-30-14-11-22(18-29(30)43)17-24(38(49)45-34)19-32(48)42(50)15-3-4-16-42/h5-11,13-14,18,20-21,24,34,41,47,50H,3-4,12,15-17,19H2,1-2H3,(H,45,49)/t24?,34-,41-,43?/m0/s1.

What are the key properties of (10S,21S)-13-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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 706.80 g/mol, XLogP of 7.03, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,21S)-13-[2-(1-hydroxycyclopentyl)-2-oxoethyl]-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 157241622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).