[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate

[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate (PubChem CID 130352973) has the molecular formula C49H68ClN5O10S and a molecular weight of 954.63 g/mol. Its IUPAC name is [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate.

Molecular Properties

Compound Name	[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
PubChem CID	130352973
Molecular Formula	C49H68ClN5O10S
Molecular Weight	954.63 g/mol
Exact Mass	953.44
IUPAC Name	[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
SMILES	C=C1C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC2CC(=O)N(CC3CCC(C(=O)NC)CC3)C2=O)[C@]2(C)O[C@H]2[C@H](C)C2C[C@@](O)(NC(=O)O2)[C@H](C)/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N1C
InChI	InChI=1S/C49H68ClN5O10S/c1-27-12-11-13-29(3)49(62)25-37(63-47(61)52-49)31(5)43-48(7,65-43)39(22-30(4)53(9)36-23-34(20-27)21-28(2)42(36)50)64-46(60)32(6)54(10)40(56)18-19-66-38-24-41(57)55(45(38)59)26-33-14-16-35(17-15-33)44(58)51-8/h11-13,21,23,29,31-33,35,37-39,43,62H,4,14-20,22,24-26H2,1-3,5-10H3,(H,51,58)(H,52,61)/b13-11+,27-12+/t29-,31-,32+,33?,35?,37?,38?,39+,43+,48+,49+/m1/s1
InChIKey	APUWSEZJKDJFGB-KLCGAWMMSA-N
XLogP	6.23
TPSA	187.42 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.63
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

The IUPAC name of [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate (CID 130352973) is [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate.

What is the SMILES notation for [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

The canonical SMILES for [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate is C=C1C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC2CC(=O)N(CC3CCC(C(=O)NC)CC3)C2=O)[C@]2(C)O[C@H]2[C@H](C)C2C[C@@](O)(NC(=O)O2)[C@H](C)/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N1C.

What is the InChIKey of [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

The InChIKey is APUWSEZJKDJFGB-KLCGAWMMSA-N. The full InChI is InChI=1S/C49H68ClN5O10S/c1-27-12-11-13-29(3)49(62)25-37(63-47(61)52-49)31(5)43-48(7,65-43)39(22-30(4)53(9)36-23-34(20-27)21-28(2)42(36)50)64-46(60)32(6)54(10)40(56)18-19-66-38-24-41(57)55(45(38)59)26-33-14-16-35(17-15-33)44(58)51-8/h11-13,21,23,29,31-33,35,37-39,43,62H,4,14-20,22,24-26H2,1-3,5-10H3,(H,51,58)(H,52,61)/b13-11+,27-12+/t29-,31-,32+,33?,35?,37?,38?,39+,43+,48+,49+/m1/s1.

What are the key properties of [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

Where does this data come from?

All data for [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8-methylidene-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate is sourced from PubChem (CID 130352973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).