(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C43H84N4O13 — CID 58123330

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 58123330) has the molecular formula C43H84N4O13 and a molecular weight of 865.16 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 58123330
• Molecular Formula: C43H84N4O13
• Molecular Weight: 865.16 g/mol
• Exact Mass: 864.60
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)CC(O)CNCCCN)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C43H84N4O13/c1-14-32-43(10,54)36(50)28(6)46(11)22-24(2)19-41(8,53)38(60-40-34(49)31(18-25(3)56-40)47(12)23-30(48)21-45-17-15-16-44)26(4)35(27(5)39(52)58-32)59-33-20-42(9,55-13)37(51)29(7)57-33/h24-38,40,45,48-51,53-54H,14-23,44H2,1-13H3/t24-,25-,26+,27-,28-,29+,30?,31?,32-,33+,34-,35+,36-,37+,38-,40+,41-,42-,43-/m1/s1
• InChIKey: YUTMCLOBMJTYAK-OYCLUYADSA-N
• XLogP: 0.57
• TPSA: 238.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.16
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 58123330) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)CC(O)CNCCCN)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is YUTMCLOBMJTYAK-OYCLUYADSA-N. The full InChI is InChI=1S/C43H84N4O13/c1-14-32-43(10,54)36(50)28(6)46(11)22-24(2)19-41(8,53)38(60-40-34(49)31(18-25(3)56-40)47(12)23-30(48)21-45-17-15-16-44)26(4)35(27(5)39(52)58-32)59-33-20-42(9,55-13)37(51)29(7)57-33/h24-38,40,45,48-51,53-54H,14-23,44H2,1-13H3/t24-,25-,26+,27-,28-,29+,30?,31?,32-,33+,34-,35+,36-,37+,38-,40+,41-,42-,43-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 865.16 g/mol, XLogP of 0.57, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-[[3-(3-aminopropylamino)-2-hydroxypropyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 58123330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).