(1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one

C22H28N2O4 — CID 142968697

IUPAC(1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one
SMILESC[C@]12Cc3cn[nH]c3C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIInChI=1S/C22H28N2O4/c1-20-8-12-10-23-24-16(12)7-13(20)3-4-14-15-5-6-22(28,18(27)11-25)21(15,2)9-17(26)19(14)20/h7,10,14-15,19,25,28H,3-6,8-9,11H2,1-2H3,(H,23,24)/t14-,15-,19+,20-,21-,22-/m0/s1
InChIKeyUXQQDGOTSWLMNX-CGUNKXLJSA-N
MW384.48 g/mol
LogP2.06
Rot. Bonds2

About (1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one

(1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one (PubChem CID 142968697) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one.

Molecular Properties

Compound Name(1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one
PubChem CID142968697
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one
SMILESC[C@]12Cc3cn[nH]c3C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIInChI=1S/C22H28N2O4/c1-20-8-12-10-23-24-16(12)7-13(20)3-4-14-15-5-6-22(28,18(27)11-25)21(15,2)9-17(26)19(14)20/h7,10,14-15,19,25,28H,3-6,8-9,11H2,1-2H3,(H,23,24)/t14-,15-,19+,20-,21-,22-/m0/s1
InChIKeyUXQQDGOTSWLMNX-CGUNKXLJSA-N
XLogP2.06
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one with MolForge

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Related Compounds

(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
(8S,9S,10R,13S,14S,17R)-1,2-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 91927779
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;sulfuric acid
CID 67204498
(8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one
CID 142968317
sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
(10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 22875424
(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-11-one
CID 155137459
disodium;butanedioate;(8R,9R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 67336107
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
(6S,8S,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 96866828

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one?
The IUPAC name of (1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one (CID 142968697) is (1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one.
What is the SMILES notation for (1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one?
The canonical SMILES for (1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one is C[C@]12Cc3cn[nH]c3C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.
What is the InChIKey of (1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one?
The InChIKey is UXQQDGOTSWLMNX-CGUNKXLJSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-20-8-12-10-23-24-16(12)7-13(20)3-4-14-15-5-6-22(28,18(27)11-25)21(15,2)9-17(26)19(14)20/h7,10,14-15,19,25,28H,3-6,8-9,11H2,1-2H3,(H,23,24)/t14-,15-,19+,20-,21-,22-/m0/s1.
What are the key properties of (1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one?
(1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one has a molecular weight of 384.48 g/mol, XLogP of 2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one is sourced from PubChem (CID 142968697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).