(10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one

C42H39N5O6 — CID 147828746

About (10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one

(10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one (PubChem CID 147828746) has the molecular formula C42H39N5O6 and a molecular weight of 709.80 g/mol. Its IUPAC name is (10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one.

Molecular Properties

• Compound Name: (10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one
• PubChem CID: 147828746
• Molecular Formula: C42H39N5O6
• Molecular Weight: 709.80 g/mol
• Exact Mass: 709.29
• IUPAC Name: (10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one
• SMILES: CC(C)C(CO)C(=O)CC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O
• InChI: InChI=1S/C42H39N5O6/c1-19(2)26(18-48)30(49)15-22-13-21-11-12-31-28(14-21)42-27-9-5-8-24(35(27)47-41(42)52-31)23-7-6-10-29-33(23)25(16-43-29)32-17-44-39(51-32)36-37(42)53-40(46-36)34(20(3)4)45-38(22)50/h5-12,14,16-17,19-20,22,26,34,41,43,47-48H,13,15,18H2,1-4H3,(H,45,50)
• InChIKey: HQRDVCHLGNHHLR-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 155.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.80
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one?

The IUPAC name of (10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one (CID 147828746) is (10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one.

What is the SMILES notation for (10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one?

The canonical SMILES for (10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one is CC(C)C(CO)C(=O)CC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.

What is the InChIKey of (10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one?

The InChIKey is HQRDVCHLGNHHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N5O6/c1-19(2)26(18-48)30(49)15-22-13-21-11-12-31-28(14-21)42-27-9-5-8-24(35(27)47-41(42)52-31)23-7-6-10-29-33(23)25(16-43-29)32-17-44-39(51-32)36-37(42)53-40(46-36)34(20(3)4)45-38(22)50/h5-12,14,16-17,19-20,22,26,34,41,43,47-48H,13,15,18H2,1-4H3,(H,45,50).

What are the key properties of (10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one?

(10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one has a molecular weight of 709.80 g/mol, XLogP of 7.15, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[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(36),30,32-tetradecaen-12-one is sourced from PubChem (CID 147828746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).