[(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate

C22H35NO4 — CID 70632674

IUPAC[(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CCC2(O)CN)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]21
InChIInChI=1S/C22H35NO4/c1-13(24)27-18-11-21(3)17(7-9-22(21,26)12-23)16-5-4-14-10-15(25)6-8-20(14,2)19(16)18/h4,15-19,25-26H,5-12,23H2,1-3H3/t15-,16-,17-,18-,19+,20-,21-,22?/m0/s1
InChIKeyCMYDYJPNCJWBBT-LPFLWZKWSA-N
MW377.53 g/mol
LogP2.54
Rot. Bonds2

About [(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate

[(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 70632674) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is [(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
PubChem CID70632674
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name[(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CCC2(O)CN)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]21
InChIInChI=1S/C22H35NO4/c1-13(24)27-18-11-21(3)17(7-9-22(21,26)12-23)16-5-4-14-10-15(25)6-8-20(14,2)19(16)18/h4,15-19,25-26H,5-12,23H2,1-3H3/t15-,16-,17-,18-,19+,20-,21-,22?/m0/s1
InChIKeyCMYDYJPNCJWBBT-LPFLWZKWSA-N
XLogP2.54
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate with MolForge

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Related Compounds

CID 11812389
CID 11812389
(8S,9S,10R,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710655
[2-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3106526
1-[(3S,8R,9R,10R,13S,14S,15R,17R)-3,15,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 162958369
(10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 54042297
methyl (3R,8R,9R,10R,13R,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 125027885
methyl (17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 45044744
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
[(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate
CID 70421981
3-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 88774888
[(3R,8R,9R,10R,13R,14R,17R)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125034636
(17R)-10,13-dimethyl-17-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 2748224

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate (CID 70632674) is [(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CCC2(O)CN)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]21.
What is the InChIKey of [(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is CMYDYJPNCJWBBT-LPFLWZKWSA-N. The full InChI is InChI=1S/C22H35NO4/c1-13(24)27-18-11-21(3)17(7-9-22(21,26)12-23)16-5-4-14-10-15(25)6-8-20(14,2)19(16)18/h4,15-19,25-26H,5-12,23H2,1-3H3/t15-,16-,17-,18-,19+,20-,21-,22?/m0/s1.
What are the key properties of [(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate?
[(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 377.53 g/mol, XLogP of 2.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 70632674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).