methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate

C31H44N2O3S — CID 164620028

IUPACmethyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate
SMILESCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)Cc6snnc6C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H44N2O3S/c1-26(2)22-9-10-31(7)23(29(22,5)17-21-24(26)32-33-37-21)20(34)15-18-19-16-28(4,25(35)36-8)12-11-27(19,3)13-14-30(18,31)6/h15,19,22-23H,9-14,16-17H2,1-8H3/t19-,22?,23?,27+,28-,29-,30+,31+/m0/s1
InChIKeyNYUZZDPQWQCYAE-LDDYBPTGSA-N
MW524.77 g/mol
LogP6.71
Rot. Bonds1

About methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate

methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate (PubChem CID 164620028) has the molecular formula C31H44N2O3S and a molecular weight of 524.77 g/mol. Its IUPAC name is methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate
PubChem CID164620028
Molecular FormulaC31H44N2O3S
Molecular Weight524.77 g/mol
Exact Mass524.31
IUPAC Namemethyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate
SMILESCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)Cc6snnc6C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H44N2O3S/c1-26(2)22-9-10-31(7)23(29(22,5)17-21-24(26)32-33-37-21)20(34)15-18-19-16-28(4,25(35)36-8)12-11-27(19,3)13-14-30(18,31)6/h15,19,22-23H,9-14,16-17H2,1-8H3/t19-,22?,23?,27+,28-,29-,30+,31+/m0/s1
InChIKeyNYUZZDPQWQCYAE-LDDYBPTGSA-N
XLogP6.71
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,5S,8S,10S,14R,15R,23R)-1,2,5,8,15,22,22-heptamethyl-13-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-8-carboxylate
CID 51886878
methyl (2R,4aR,6aR,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 23798188
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 25180384
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11-methylidene-13-oxo-1,3,4,5,6,6a,7,8,8a,10,12,14b-dodecahydropicene-2-carboxylate
CID 122188205
methyl (2S,4aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 5319667
methyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10950995
methyl (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 124722535
methyl (2S,4aS,6aR,6aR,6bS,8aS,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 11908326
methane;methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 144693400
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 157457823
methyl (1R,2R,14R,17R,18S,21S,24R,26S)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate
CID 124721877
methyl (1R,2S,14R,17R,18S,21S,24S,26S)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate
CID 98134658

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate?
The IUPAC name of methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate (CID 164620028) is methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate?
The canonical SMILES for methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate is COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)Cc6snnc6C(C)(C)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate?
The InChIKey is NYUZZDPQWQCYAE-LDDYBPTGSA-N. The full InChI is InChI=1S/C31H44N2O3S/c1-26(2)22-9-10-31(7)23(29(22,5)17-21-24(26)32-33-37-21)20(34)15-18-19-16-28(4,25(35)36-8)12-11-27(19,3)13-14-30(18,31)6/h15,19,22-23H,9-14,16-17H2,1-8H3/t19-,22?,23?,27+,28-,29-,30+,31+/m0/s1.
What are the key properties of methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate?
methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate has a molecular weight of 524.77 g/mol, XLogP of 6.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate is sourced from PubChem (CID 164620028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).