[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate

C45H79N3O15 — CID 53246536

About [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate (PubChem CID 53246536) has the molecular formula C45H79N3O15 and a molecular weight of 902.13 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate
• PubChem CID: 53246536
• Molecular Formula: C45H79N3O15
• Molecular Weight: 902.13 g/mol
• Exact Mass: 901.55
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate
• SMILES: C=CCNC(=O)CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
• InChI: InChI=1S/C45H79N3O15/c1-16-19-46-32(49)18-20-47-42(54)63-39-29(8)59-33(23-44(39,10)57-15)61-36-27(6)38(62-41-35(51)30(48(12)13)21-25(4)58-41)43(9,56-14)22-24(3)34(50)26(5)37(52)45(11,55)31(17-2)60-40(53)28(36)7/h16,24-31,33,35-39,41,51-52,55H,1,17-23H2,2-15H3,(H,46,49)(H,47,54)/t24-,25-,26+,27+,28-,29+,30+,31-,33+,35-,36+,37-,38-,39+,41+,43+,44-,45-/m1/s1
• InChIKey: NYQRXCMMTJXSGP-UUVDVCRASA-N
• XLogP: 2.87
• TPSA: 230.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.13
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate (CID 53246536) is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate is C=CCNC(=O)CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate?

The InChIKey is NYQRXCMMTJXSGP-UUVDVCRASA-N. The full InChI is InChI=1S/C45H79N3O15/c1-16-19-46-32(49)18-20-47-42(54)63-39-29(8)59-33(23-44(39,10)57-15)61-36-27(6)38(62-41-35(51)30(48(12)13)21-25(4)58-41)43(9,56-14)22-24(3)34(50)26(5)37(52)45(11,55)31(17-2)60-40(53)28(36)7/h16,24-31,33,35-39,41,51-52,55H,1,17-23H2,2-15H3,(H,46,49)(H,47,54)/t24-,25-,26+,27+,28-,29+,30+,31-,33+,35-,36+,37-,38-,39+,41+,43+,44-,45-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate?

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate has a molecular weight of 902.13 g/mol, XLogP of 2.87, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-oxo-3-(prop-2-enylamino)propyl]carbamate is sourced from PubChem (CID 53246536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).