(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

C37H47N3O6S2 — CID 162825415

IUPAC(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
SMILESCOc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@H](C4)[C@H]1C/N=C(/N)N[C@@H](C(C)C)CSS[C@@H]1CC[C@H](C3)[C@@H](O)CC(=O)CC2
InChIInChI=1S/C37H47N3O6S2/c1-20(2)30-19-47-48-33-12-9-22-13-24-14-23(34(44)36-28(24)15-25(18-46-36)29(33)17-39-37(38)40-30)5-4-6-27-21(7-10-26(41)16-32(22)43)8-11-31(42)35(27)45-3/h8,11,14,20,22,25,29-30,32-33,42-44H,5,7,9-10,12-13,15-19H2,1-3H3,(H3,38,39,40)/t22-,25+,29-,30-,32+,33-/m1/s1
InChIKeyOUHLPCWSTKODIP-FOUWLHEYSA-N
MW693.93 g/mol
LogP4.78
Rot. Bonds2

About (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

(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 (PubChem CID 162825415) has the molecular formula C37H47N3O6S2 and a molecular weight of 693.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162825415
Molecular FormulaC37H47N3O6S2
Molecular Weight693.93 g/mol
Exact Mass693.29
IUPAC Name(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
SMILESCOc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@H](C4)[C@H]1C/N=C(/N)N[C@@H](C(C)C)CSS[C@@H]1CC[C@H](C3)[C@@H](O)CC(=O)CC2
InChIInChI=1S/C37H47N3O6S2/c1-20(2)30-19-47-48-33-12-9-22-13-24-14-23(34(44)36-28(24)15-25(18-46-36)29(33)17-39-37(38)40-30)5-4-6-27-21(7-10-26(41)16-32(22)43)8-11-31(42)35(27)45-3/h8,11,14,20,22,25,29-30,32-33,42-44H,5,7,9-10,12-13,15-19H2,1-3H3,(H3,38,39,40)/t22-,25+,29-,30-,32+,33-/m1/s1
InChIKeyOUHLPCWSTKODIP-FOUWLHEYSA-N
XLogP4.78
TPSA146.63 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.93
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@H](C4)[C@H]1C/N=C(/N)N[C@@H](C(C)C)CSS[C@@H]1CC[C@H](C3)[C@@H](O)CC(=O)CC2.
What is the InChIKey of (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?
The InChIKey is OUHLPCWSTKODIP-FOUWLHEYSA-N. The full InChI is InChI=1S/C37H47N3O6S2/c1-20(2)30-19-47-48-33-12-9-22-13-24-14-23(34(44)36-28(24)15-25(18-46-36)29(33)17-39-37(38)40-30)5-4-6-27-21(7-10-26(41)16-32(22)43)8-11-31(42)35(27)45-3/h8,11,14,20,22,25,29-30,32-33,42-44H,5,7,9-10,12-13,15-19H2,1-3H3,(H3,38,39,40)/t22-,25+,29-,30-,32+,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 693.93 g/mol, XLogP of 4.78, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162825415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).