N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide

C23H28N2O6S — CID 140709390

IUPACN-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12COC3(O)[C@@H](O)[C@@H]1C(C)(C)Cc1sc(NC(C)=O)nc12
InChIInChI=1S/C23H28N2O6S/c1-9-11-5-6-13-21-8-31-23(30,22(13,16(9)27)17(11)28)18(29)14(21)20(3,4)7-12-15(21)25-19(32-12)24-10(2)26/h11,13-14,17-18,28-30H,1,5-8H2,2-4H3,(H,24,25,26)/t11-,13-,14+,17+,18-,21-,22-,23?/m0/s1
InChIKeyYTVKHFXHSJHAIB-SUOHFTPMSA-N
MW460.55 g/mol
LogP1.14
Rot. Bonds1

About N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide

N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide (PubChem CID 140709390) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide
PubChem CID140709390
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC NameN-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12COC3(O)[C@@H](O)[C@@H]1C(C)(C)Cc1sc(NC(C)=O)nc12
InChIInChI=1S/C23H28N2O6S/c1-9-11-5-6-13-21-8-31-23(30,22(13,16(9)27)17(11)28)18(29)14(21)20(3,4)7-12-15(21)25-19(32-12)24-10(2)26/h11,13-14,17-18,28-30H,1,5-8H2,2-4H3,(H,24,25,26)/t11-,13-,14+,17+,18-,21-,22-,23?/m0/s1
InChIKeyYTVKHFXHSJHAIB-SUOHFTPMSA-N
XLogP1.14
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide with MolForge

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Related Compounds

N-[(1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide
CID 71734208
(1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
CID 71734118
(1R,9R,10S,11R,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(prop-2-enylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
CID 72734470
(1R,10S,11S,12R,15R,21R)-10,11,21-trihydroxy-4,8,8-trimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
CID 121250120
(1S,2S,5S,8R,9S,10S,11R,14S,15S,18R)-9,10,14,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 121250141
(1S,2S,9R,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 44891247
(1S,5S,10S,11R,15R,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 162698285
[(1S,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 44585564
4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one
CID 123606871
[(1S,2S,5S,8R,9S,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 91895323
(1R,5R,8R,10S,11R,14S,17S,18R,19S,20R)-10,19,20-trihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-one
CID 162995905
(1S,2S,5S,8R,10S,11R,15S,16R,18R)-9,10,15,16,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 163185140

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide?
The IUPAC name of N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide (CID 140709390) is N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide.
What is the SMILES notation for N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide?
The canonical SMILES for N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide is C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12COC3(O)[C@@H](O)[C@@H]1C(C)(C)Cc1sc(NC(C)=O)nc12.
What is the InChIKey of N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide?
The InChIKey is YTVKHFXHSJHAIB-SUOHFTPMSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-9-11-5-6-13-21-8-31-23(30,22(13,16(9)27)17(11)28)18(29)14(21)20(3,4)7-12-15(21)25-19(32-12)24-10(2)26/h11,13-14,17-18,28-30H,1,5-8H2,2-4H3,(H,24,25,26)/t11-,13-,14+,17+,18-,21-,22-,23?/m0/s1.
What are the key properties of N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide?
N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide has a molecular weight of 460.55 g/mol, XLogP of 1.14, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide is sourced from PubChem (CID 140709390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).