(10S,13R,21S)-13-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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

C43H41N5O7 — CID 149351238

About (10S,13R,21S)-13-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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 149351238) has the molecular formula C43H41N5O7 and a molecular weight of 739.83 g/mol. Its IUPAC name is (10S,13R,21S)-13-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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: 149351238
• Molecular Formula: C43H41N5O7
• Molecular Weight: 739.83 g/mol
• Exact Mass: 739.30
• IUPAC Name: (10S,13R,21S)-13-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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: CCC(O)(CC)C(=O)CC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2ccc(O)c3c2c(cn3C)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O
• InChI: InChI=1S/C43H41N5O7/c1-6-42(52,7-2)31(50)17-22-15-21-11-14-29-27(16-21)43-26-10-8-9-24(34(26)47-41(43)54-29)23-12-13-28(49)36-32(23)25(19-48(36)5)30-18-44-39(53-30)35-37(43)55-40(46-35)33(20(3)4)45-38(22)51/h8-14,16,18-20,22,33,41,47,49,52H,6-7,15,17H2,1-5H3,(H,45,51)
• InChIKey: YGBIVRNACXQULA-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 164.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.83
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,13R,21S)-13-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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 149351238) is (10S,13R,21S)-13-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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 CCC(O)(CC)C(=O)CC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2ccc(O)c3c2c(cn3C)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.

What is the InChIKey of (10S,13R,21S)-13-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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 YGBIVRNACXQULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N5O7/c1-6-42(52,7-2)31(50)17-22-15-21-11-14-29-27(16-21)43-26-10-8-9-24(34(26)47-41(43)54-29)23-12-13-28(49)36-32(23)25(19-48(36)5)30-18-44-39(53-30)35-37(43)55-40(46-35)33(20(3)4)45-38(22)51/h8-14,16,18-20,22,33,41,47,49,52H,6-7,15,17H2,1-5H3,(H,45,51).

What are the key properties of (10S,13R,21S)-13-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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 739.83 g/mol, XLogP of 7.15, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R,21S)-13-(3-ethyl-3-hydroxy-2-oxopentyl)-32-hydroxy-34-methyl-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 149351238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).