(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

C22H27NO5S — CID 121250120

IUPAC(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
SMILESC=C1C(=O)[C@@]23C(CC[C@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)C1C(C)(C)Cc1sc(C)nc12
InChIInChI=1S/C22H27NO5S/c1-9-11-5-6-13-20-8-28-22(27,21(13,16(9)24)17(11)25)18(26)14(20)19(3,4)7-12-15(20)23-10(2)29-12/h11,13-14,17-18,25-27H,1,5-8H2,2-4H3/t11-,13?,14?,17-,18+,20+,21+,22-/m1/s1
InChIKeyZQUUNDRETIHFHJ-GVGXLKPXSA-N
MW417.53 g/mol
LogP1.49
Rot. Bonds

About (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

(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 (PubChem CID 121250120) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121250120
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name(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
SMILESC=C1C(=O)[C@@]23C(CC[C@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)C1C(C)(C)Cc1sc(C)nc12
InChIInChI=1S/C22H27NO5S/c1-9-11-5-6-13-20-8-28-22(27,21(13,16(9)24)17(11)25)18(26)14(20)19(3,4)7-12-15(20)23-10(2)29-12/h11,13-14,17-18,25-27H,1,5-8H2,2-4H3/t11-,13?,14?,17-,18+,20+,21+,22-/m1/s1
InChIKeyZQUUNDRETIHFHJ-GVGXLKPXSA-N
XLogP1.49
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-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 130307685
(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
1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone
CID 130307594
(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,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
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,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
[(1S,2S,5S,8R,9R,10S,11R,12R,15S,18R)-15-acetyloxy-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 25023159

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)[C@@]23C(CC[C@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)C1C(C)(C)Cc1sc(C)nc12.
What is the InChIKey of (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?
The InChIKey is ZQUUNDRETIHFHJ-GVGXLKPXSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-9-11-5-6-13-20-8-28-22(27,21(13,16(9)24)17(11)25)18(26)14(20)19(3,4)7-12-15(20)23-10(2)29-12/h11,13-14,17-18,25-27H,1,5-8H2,2-4H3/t11-,13?,14?,17-,18+,20+,21+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.53 g/mol, XLogP of 1.49, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121250120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).