(5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

C35H42N4O6 — CID 162824544

IUPAC(5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@H]2CC#C[C@H](O)c3ccc(C(N)N)cc3Cc3c[nH]c4cn2cc34)c1
InChIInChI=1S/C35H42N4O6/c1-2-4-25(40)16-27(42)17-26(41)10-7-21-8-12-32(44)33(13-21)45-34-6-3-5-31(43)28-11-9-22(35(36)37)14-23(28)15-24-18-38-30-20-39(34)19-29(24)30/h8-9,11-14,18-20,25,27,31,34-35,38,40,42-44H,2,4,6-7,10,15-17,36-37H2,1H3/t25-,27+,31-,34-/m0/s1
InChIKeyMDKUMPKNNSMYLV-XSFPVQIFSA-N
MW614.74 g/mol
LogP4.00
Rot. Bonds12

About (5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

(5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (PubChem CID 162824544) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is (5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.

Molecular Properties

Compound Name(5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
PubChem CID162824544
Molecular FormulaC35H42N4O6
Molecular Weight614.74 g/mol
Exact Mass614.31
IUPAC Name(5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@H]2CC#C[C@H](O)c3ccc(C(N)N)cc3Cc3c[nH]c4cn2cc34)c1
InChIInChI=1S/C35H42N4O6/c1-2-4-25(40)16-27(42)17-26(41)10-7-21-8-12-32(44)33(13-21)45-34-6-3-5-31(43)28-11-9-22(35(36)37)14-23(28)15-24-18-38-30-20-39(34)19-29(24)30/h8-9,11-14,18-20,25,27,31,34-35,38,40,42-44H,2,4,6-7,10,15-17,36-37H2,1H3/t25-,27+,31-,34-/m0/s1
InChIKeyMDKUMPKNNSMYLV-XSFPVQIFSA-N
XLogP4.00
TPSA179.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 54.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The IUPAC name of (5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (CID 162824544) is (5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.
What is the SMILES notation for (5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The canonical SMILES for (5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@H]2CC#C[C@H](O)c3ccc(C(N)N)cc3Cc3c[nH]c4cn2cc34)c1.
What is the InChIKey of (5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The InChIKey is MDKUMPKNNSMYLV-XSFPVQIFSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-2-4-25(40)16-27(42)17-26(41)10-7-21-8-12-32(44)33(13-21)45-34-6-3-5-31(43)28-11-9-22(35(36)37)14-23(28)15-24-18-38-30-20-39(34)19-29(24)30/h8-9,11-14,18-20,25,27,31,34-35,38,40,42-44H,2,4,6-7,10,15-17,36-37H2,1H3/t25-,27+,31-,34-/m0/s1.
What are the key properties of (5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
(5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one has a molecular weight of 614.74 g/mol, XLogP of 4.00, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-[3-[[(12S,16S)-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]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 162824544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).