14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one

C44H56N4O7S2 — CID 162826155

IUPAC14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one
SMILESCOc1c(O)ccc2c1C#CCc1cc(c3c4c1OCNC1(CC#CC5N/C(N)=N/C(C(C)C)CSSCC5C(C3)C(O)O4)CCCC1)CCC(O)CC(=O)CC2
InChIInChI=1S/C44H56N4O7S2/c1-26(2)37-24-57-56-23-35-34-22-33-28-12-15-31(50)21-30(49)14-11-27-13-16-38(51)40(53-3)32(27)9-6-8-29(20-28)39(41(33)55-42(34)52)54-25-46-44(17-4-5-18-44)19-7-10-36(35)47-43(45)48-37/h13,16,20,26,31,34-37,42,46,50-52H,4-5,8,11-12,14-15,17-19,21-25H2,1-3H3,(H3,45,47,48)
InChIKeyKLZHYVAKSSLKLX-UHFFFAOYSA-N
MW817.09 g/mol
LogP5.02
Rot. Bonds2

About 14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one

14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one (PubChem CID 162826155) has the molecular formula C44H56N4O7S2 and a molecular weight of 817.09 g/mol. Its IUPAC name is 14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one.

Molecular Properties

Compound Name14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one
PubChem CID162826155
Molecular FormulaC44H56N4O7S2
Molecular Weight817.09 g/mol
Exact Mass816.36
IUPAC Name14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one
SMILESCOc1c(O)ccc2c1C#CCc1cc(c3c4c1OCNC1(CC#CC5N/C(N)=N/C(C(C)C)CSSCC5C(C3)C(O)O4)CCCC1)CCC(O)CC(=O)CC2
InChIInChI=1S/C44H56N4O7S2/c1-26(2)37-24-57-56-23-35-34-22-33-28-12-15-31(50)21-30(49)14-11-27-13-16-38(51)40(53-3)32(27)9-6-8-29(20-28)39(41(33)55-42(34)52)54-25-46-44(17-4-5-18-44)19-7-10-36(35)47-43(45)48-37/h13,16,20,26,31,34-37,42,46,50-52H,4-5,8,11-12,14-15,17-19,21-25H2,1-3H3,(H3,45,47,48)
InChIKeyKLZHYVAKSSLKLX-UHFFFAOYSA-N
XLogP5.02
TPSA167.89 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500817.09
LogP ≤ 55.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one with MolForge

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Related Compounds

21-[(2-Amino-1,4,5,6-tetrahydropyrimidin-6-yl)methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162823380
(15R,21S)-21-[[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162823381
(15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162823382
CID 162824178
CID 162824178
CID 162824179
CID 162824179
14-Amino-5,40,48-trihydroxy-22-(2-hydroxy-1-methoxyethyl)-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one
CID 162824620
(5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one
CID 162824621
7,15,22-Trihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162824733
(15R,21R,22R)-7,15,22-trihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6S)-2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162824734
(15R,21S,22R)-7,15,22-trihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6S)-2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162824735
10-Amino-20,28,37-trihydroxy-29-methoxy-12-propan-2-yl-4-oxa-14,15-dithia-9,11-diazahexacyclo[17.16.1.12,6.13,34.07,16.025,30]octatriaconta-1,3(37),9,25(30),26,28,34-heptaen-31-yn-22-one
CID 162825414
(6S,7S,12S,16S,19R,20S)-10-amino-20,28,37-trihydroxy-29-methoxy-12-propan-2-yl-4-oxa-14,15-dithia-9,11-diazahexacyclo[17.16.1.12,6.13,34.07,16.025,30]octatriaconta-1,3(37),9,25(30),26,28,34-heptaen-31-yn-22-one
CID 162825415

Frequently Asked Questions

What is the IUPAC name of 14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one?
The IUPAC name of 14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one (CID 162826155) is 14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one.
What is the SMILES notation for 14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one?
The canonical SMILES for 14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one is COc1c(O)ccc2c1C#CCc1cc(c3c4c1OCNC1(CC#CC5N/C(N)=N/C(C(C)C)CSSCC5C(C3)C(O)O4)CCCC1)CCC(O)CC(=O)CC2.
What is the InChIKey of 14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one?
The InChIKey is KLZHYVAKSSLKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N4O7S2/c1-26(2)37-24-57-56-23-35-34-22-33-28-12-15-31(50)21-30(49)14-11-27-13-16-38(51)40(53-3)32(27)9-6-8-29(20-28)39(41(33)55-42(34)52)54-25-46-44(17-4-5-18-44)19-7-10-36(35)47-43(45)48-37/h13,16,20,26,31,34-37,42,46,50-52H,4-5,8,11-12,14-15,17-19,21-25H2,1-3H3,(H3,45,47,48).
What are the key properties of 14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one?
14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one has a molecular weight of 817.09 g/mol, XLogP of 5.02, 2 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 14-amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one is sourced from PubChem (CID 162826155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).