(1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione

C28H53N3O6 — CID 129313711

IUPAC(1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione
SMILESCC[C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H]2C[C@@]1(C)OC2CNCCCN
InChIInChI=1S/C28H53N3O6/c1-9-21-17(3)24(32)18(4)26(34)36-23(10-2)28(7,35)25(33)19(5)31(8)16-20-14-27(21,6)37-22(20)15-30-13-11-12-29/h17-23,25,30,33,35H,9-16,29H2,1-8H3/t17-,18-,19-,20-,21-,22?,23-,25-,27-,28-/m1/s1
InChIKeyTZTSVENRIIEDHY-QYQMJJJHSA-N
MW527.75 g/mol
LogP1.72
Rot. Bonds7

About (1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione

(1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione (PubChem CID 129313711) has the molecular formula C28H53N3O6 and a molecular weight of 527.75 g/mol. Its IUPAC name is (1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione.

Molecular Properties

Compound Name(1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione
PubChem CID129313711
Molecular FormulaC28H53N3O6
Molecular Weight527.75 g/mol
Exact Mass527.39
IUPAC Name(1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione
SMILESCC[C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H]2C[C@@]1(C)OC2CNCCCN
InChIInChI=1S/C28H53N3O6/c1-9-21-17(3)24(32)18(4)26(34)36-23(10-2)28(7,35)25(33)19(5)31(8)16-20-14-27(21,6)37-22(20)15-30-13-11-12-29/h17-23,25,30,33,35H,9-16,29H2,1-8H3/t17-,18-,19-,20-,21-,22?,23-,25-,27-,28-/m1/s1
InChIKeyTZTSVENRIIEDHY-QYQMJJJHSA-N
XLogP1.72
TPSA134.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.75
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione with MolForge

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Related Compounds

10-[2-[3-(dimethylamino)propylamino]ethoxy]-2-ethyl-3,4-dihydroxy-3,5,6,8,10,11,12,14-octamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 23547777
(2R,3S,4R,5R,8R,10R,11S,12R,14R)-11-tert-butyl-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 58756475
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-3,5,6,8,10,10,11,12,13,14-decamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 142879167
(2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 71158556
(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
(1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
CID 118135393
(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71263490
(2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 70858366
2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 87206089
11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 175690854
(3S,4S,5S,8R,10S,11R,13S)-11-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 117065597
(2R,3S,4R,5R,8R,10S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71206851

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione?
The IUPAC name of (1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione (CID 129313711) is (1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione.
What is the SMILES notation for (1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione?
The canonical SMILES for (1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione is CC[C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H]2C[C@@]1(C)OC2CNCCCN.
What is the InChIKey of (1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione?
The InChIKey is TZTSVENRIIEDHY-QYQMJJJHSA-N. The full InChI is InChI=1S/C28H53N3O6/c1-9-21-17(3)24(32)18(4)26(34)36-23(10-2)28(7,35)25(33)19(5)31(8)16-20-14-27(21,6)37-22(20)15-30-13-11-12-29/h17-23,25,30,33,35H,9-16,29H2,1-8H3/t17-,18-,19-,20-,21-,22?,23-,25-,27-,28-/m1/s1.
What are the key properties of (1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione?
(1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione has a molecular weight of 527.75 g/mol, XLogP of 1.72, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione is sourced from PubChem (CID 129313711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).