1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

C35H43N4O5+ — CID 163143484

IUPAC1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc(C(N)N)cc3CC3=C4C[NH+]2C=C4N=C3)c1
InChIInChI=1S/C35H42N4O5/c1-2-3-4-6-26(40)18-27(41)12-9-22-10-14-32(43)33(15-22)44-34-8-5-7-31(42)28-13-11-23(35(36)37)16-24(28)17-25-19-38-30-21-39(34)20-29(25)30/h10-11,13-16,19,21,26,31,34-35,40,42-43H,2-4,6,8-9,12,17-18,20,36-37H2,1H3/p+1
InChIKeyKRDKRDAMULRMBZ-UHFFFAOYSA-O
MW599.75 g/mol
LogP2.65
Rot. Bonds12

About 1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (PubChem CID 163143484) has the molecular formula C35H43N4O5+ and a molecular weight of 599.75 g/mol. Its IUPAC name is 1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.

Molecular Properties

Compound Name1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
PubChem CID163143484
Molecular FormulaC35H43N4O5+
Molecular Weight599.75 g/mol
Exact Mass599.32
IUPAC Name1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc(C(N)N)cc3CC3=C4C[NH+]2C=C4N=C3)c1
InChIInChI=1S/C35H42N4O5/c1-2-3-4-6-26(40)18-27(41)12-9-22-10-14-32(43)33(15-22)44-34-8-5-7-31(42)28-13-11-23(35(36)37)16-24(28)17-25-19-38-30-21-39(34)20-29(25)30/h10-11,13-16,19,21,26,31,34-35,40,42-43H,2-4,6,8-9,12,17-18,20,36-37H2,1H3/p+1
InChIKeyKRDKRDAMULRMBZ-UHFFFAOYSA-O
XLogP2.65
TPSA155.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 52.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one with MolForge

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Related Compounds

(4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one
CID 163120276
(5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one
CID 163152096
(5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 162834726
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one
CID 163118108
1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163145549
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
CID 163126759
(5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163151495
5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one
CID 163175349
(5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one
CID 163172078
1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one
CID 162835245

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The IUPAC name of 1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (CID 163143484) is 1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.
What is the SMILES notation for 1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The canonical SMILES for 1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is CCCCCC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc(C(N)N)cc3CC3=C4C[NH+]2C=C4N=C3)c1.
What is the InChIKey of 1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The InChIKey is KRDKRDAMULRMBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H42N4O5/c1-2-3-4-6-26(40)18-27(41)12-9-22-10-14-32(43)33(15-22)44-34-8-5-7-31(42)28-13-11-23(35(36)37)16-24(28)17-25-19-38-30-21-39(34)20-29(25)30/h10-11,13-16,19,21,26,31,34-35,40,42-43H,2-4,6,8-9,12,17-18,20,36-37H2,1H3/p+1.
What are the key properties of 1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one has a molecular weight of 599.75 g/mol, XLogP of 2.65, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is sourced from PubChem (CID 163143484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).