[(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate

C35H47ClN2O8S2 — CID 134423987

IUPAC[(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H]1CC[C@@H](CSSC)OC1)[C@@]1(C)C[C@](C)(O1)[C@@H]1CC(C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C35H47ClN2O8S2/c1-21-9-7-8-10-24-16-28(45-33(41)37-24)34(2)20-35(3,46-34)29(44-32(40)23-11-12-25(43-18-23)19-48-47-6)17-30(39)38(4)26-14-22(13-21)15-27(42-5)31(26)36/h7-9,14-15,23-25,28-29H,10-13,16-20H2,1-6H3,(H,37,41)/b8-7+,21-9+/t23-,24?,25+,28+,29+,34+,35-/m1/s1
InChIKeyPAPYZMIYABRQCE-TUWOKZKSSA-N
MW723.35 g/mol
LogP6.67
Rot. Bonds6

About [(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate

[(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate (PubChem CID 134423987) has the molecular formula C35H47ClN2O8S2 and a molecular weight of 723.35 g/mol. Its IUPAC name is [(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate
PubChem CID134423987
Molecular FormulaC35H47ClN2O8S2
Molecular Weight723.35 g/mol
Exact Mass722.25
IUPAC Name[(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H]1CC[C@@H](CSSC)OC1)[C@@]1(C)C[C@](C)(O1)[C@@H]1CC(C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C35H47ClN2O8S2/c1-21-9-7-8-10-24-16-28(45-33(41)37-24)34(2)20-35(3,46-34)29(44-32(40)23-11-12-25(43-18-23)19-48-47-6)17-30(39)38(4)26-14-22(13-21)15-27(42-5)31(26)36/h7-9,14-15,23-25,28-29H,10-13,16-20H2,1-6H3,(H,37,41)/b8-7+,21-9+/t23-,24?,25+,28+,29+,34+,35-/m1/s1
InChIKeyPAPYZMIYABRQCE-TUWOKZKSSA-N
XLogP6.67
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.35
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate?
The IUPAC name of [(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate (CID 134423987) is [(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate.
What is the SMILES notation for [(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate?
The canonical SMILES for [(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H]1CC[C@@H](CSSC)OC1)[C@@]1(C)C[C@](C)(O1)[C@@H]1CC(C/C=C/C=C(\C)C2)NC(=O)O1.
What is the InChIKey of [(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate?
The InChIKey is PAPYZMIYABRQCE-TUWOKZKSSA-N. The full InChI is InChI=1S/C35H47ClN2O8S2/c1-21-9-7-8-10-24-16-28(45-33(41)37-24)34(2)20-35(3,46-34)29(44-32(40)23-11-12-25(43-18-23)19-48-47-6)17-30(39)38(4)26-14-22(13-21)15-27(42-5)31(26)36/h7-9,14-15,23-25,28-29H,10-13,16-20H2,1-6H3,(H,37,41)/b8-7+,21-9+/t23-,24?,25+,28+,29+,34+,35-/m1/s1.
What are the key properties of [(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate?
[(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate has a molecular weight of 723.35 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate is sourced from PubChem (CID 134423987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).