1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea

C50H63N5O13 — CID 135487434

About 1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea

1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea (PubChem CID 135487434) has the molecular formula C50H63N5O13 and a molecular weight of 942.08 g/mol. Its IUPAC name is 1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea
• PubChem CID: 135487434
• Molecular Formula: C50H63N5O13
• Molecular Weight: 942.08 g/mol
• Exact Mass: 941.44
• IUPAC Name: 1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea
• SMILES: CCCNC(=O)NC1CCN(c2cc(=O)c3nc4c(oc3c2)c2c(=O)c3c(O)c(C)c5c(c34)=C(O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](O)C(C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O5)CC1
• InChI: InChI=1S/C50H63N5O13/c1-10-17-51-49(64)52-29-14-18-55(19-15-29)30-21-31(56)37-33(22-30)67-46-38(53-37)34-35-43(60)28(7)45-36(34)47(62)50(8,68-45)66-20-16-32(65-9)25(4)41(58)27(6)42(59)26(5)40(57)23(2)12-11-13-24(3)48(63)54-39(46)44(35)61/h11-13,16,20-23,25-27,29,32,40-42,57-60,62H,10,14-15,17-19H2,1-9H3,(H,54,63)(H2,51,52,64)/b12-11+,20-16+,24-13-/t23-,25+,26+,27?,32-,40-,41+,42+,50-/m0/s1
• InChIKey: YPJPPRRJUQERSL-IYPFOZGGSA-N
• XLogP: 4.67
• TPSA: 262.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.08
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea?

The IUPAC name of 1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea (CID 135487434) is 1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea.

What is the SMILES notation for 1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea?

The canonical SMILES for 1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea is CCCNC(=O)NC1CCN(c2cc(=O)c3nc4c(oc3c2)c2c(=O)c3c(O)c(C)c5c(c34)=C(O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](O)C(C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O5)CC1.

What is the InChIKey of 1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea?

The InChIKey is YPJPPRRJUQERSL-IYPFOZGGSA-N. The full InChI is InChI=1S/C50H63N5O13/c1-10-17-51-49(64)52-29-14-18-55(19-15-29)30-21-31(56)37-33(22-30)67-46-38(53-37)34-35-43(60)28(7)45-36(34)47(62)50(8,68-45)66-20-16-32(65-9)25(4)41(58)27(6)42(59)26(5)40(57)23(2)12-11-13-24(3)48(63)54-39(46)44(35)61/h11-13,16,20-23,25-27,29,32,40-42,57-60,62H,10,14-15,17-19H2,1-9H3,(H,54,63)(H2,51,52,64)/b12-11+,20-16+,24-13-/t23-,25+,26+,27?,32-,40-,41+,42+,50-/m0/s1.

What are the key properties of 1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea?

1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea has a molecular weight of 942.08 g/mol, XLogP of 4.67, 5 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-3-propylurea is sourced from PubChem (CID 135487434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).