(1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one

C21H28N2O3S — CID 176878015

IUPAC(1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one
SMILESC=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)c5nc(N)sc5C[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIInChI=1S/C21H28N2O3S/c1-9-10-5-6-12-20(4)8-11-15(23-18(22)27-11)19(2,3)13(20)7-14(24)21(12,16(9)25)17(10)26/h10,12-14,17,24,26H,1,5-8H2,2-4H3,(H2,22,23)/t10-,12-,13+,14+,17+,20-,21-/m0/s1
InChIKeyQFWPHDMMXVYCAQ-VKEHYEISSA-N
MW388.53 g/mol
LogP2.46
Rot. Bonds

About (1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one

(1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one (PubChem CID 176878015) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is (1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one.

Molecular Properties

Compound Name(1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one
PubChem CID176878015
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name(1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one
SMILESC=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)c5nc(N)sc5C[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIInChI=1S/C21H28N2O3S/c1-9-10-5-6-12-20(4)8-11-15(23-18(22)27-11)19(2,3)13(20)7-14(24)21(12,16(9)25)17(10)26/h10,12-14,17,24,26H,1,5-8H2,2-4H3,(H2,22,23)/t10-,12-,13+,14+,17+,20-,21-/m0/s1
InChIKeyQFWPHDMMXVYCAQ-VKEHYEISSA-N
XLogP2.46
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one?
The IUPAC name of (1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one (CID 176878015) is (1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one.
What is the SMILES notation for (1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one?
The canonical SMILES for (1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one is C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)c5nc(N)sc5C[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O.
What is the InChIKey of (1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one?
The InChIKey is QFWPHDMMXVYCAQ-VKEHYEISSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-9-10-5-6-12-20(4)8-11-15(23-18(22)27-11)19(2,3)13(20)7-14(24)21(12,16(9)25)17(10)26/h10,12-14,17,24,26H,1,5-8H2,2-4H3,(H2,22,23)/t10-,12-,13+,14+,17+,20-,21-/m0/s1.
What are the key properties of (1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one?
(1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one has a molecular weight of 388.53 g/mol, XLogP of 2.46, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one is sourced from PubChem (CID 176878015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).