N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide

C22H30N2O2S — CID 156597490

IUPACN-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)CC[C@@]1(C)C2=CC[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C22H30N2O2S/c1-12(25)23-20-24-19-16-5-4-13-14-6-7-18(26)22(14,3)10-8-15(13)21(16,2)11-9-17(19)27-20/h5,13-15,18,26H,4,6-11H2,1-3H3,(H,23,24,25)/t13-,14-,15-,18-,21+,22-/m0/s1
InChIKeyAKBWFYVZBGVUQT-DXODLALXSA-N
MW386.56 g/mol
LogP4.64
Rot. Bonds1

About N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide

N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide (PubChem CID 156597490) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide
PubChem CID156597490
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC NameN-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)CC[C@@]1(C)C2=CC[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C22H30N2O2S/c1-12(25)23-20-24-19-16-5-4-13-14-6-7-18(26)22(14,3)10-8-15(13)21(16,2)11-9-17(19)27-20/h5,13-15,18,26H,4,6-11H2,1-3H3,(H,23,24,25)/t13-,14-,15-,18-,21+,22-/m0/s1
InChIKeyAKBWFYVZBGVUQT-DXODLALXSA-N
XLogP4.64
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide with MolForge

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Related Compounds

(1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol
CID 155927960
(1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 156597956
(1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 162470463
(1S,2R,13R,14S,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
CID 162470501
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol
CID 164889635
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
[(4S,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 68781188
10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 621802
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide?
The IUPAC name of N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide (CID 156597490) is N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide.
What is the SMILES notation for N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide?
The canonical SMILES for N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide is CC(=O)Nc1nc2c(s1)CC[C@@]1(C)C2=CC[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21.
What is the InChIKey of N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide?
The InChIKey is AKBWFYVZBGVUQT-DXODLALXSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-12(25)23-20-24-19-16-5-4-13-14-6-7-18(26)22(14,3)10-8-15(13)21(16,2)11-9-17(19)27-20/h5,13-15,18,26H,4,6-11H2,1-3H3,(H,23,24,25)/t13-,14-,15-,18-,21+,22-/m0/s1.
What are the key properties of N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide?
N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide has a molecular weight of 386.56 g/mol, XLogP of 4.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide is sourced from PubChem (CID 156597490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).