(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide

C22H29NO4 — CID 58791086

IUPAC(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide
SMILESCOc1cc2c(cc1C(N)=O)CCC1C2CC[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C22H29NO4/c1-21-7-5-14-15(18(21)6-8-22(21)26-9-10-27-22)4-3-13-11-17(20(23)24)19(25-2)12-16(13)14/h11-12,14-15,18H,3-10H2,1-2H3,(H2,23,24)/t14?,15?,18?,21-/m0/s1
InChIKeyJTWQQGVDCPLULI-SVTUAZEKSA-N
MW371.48 g/mol
LogP3.39
Rot. Bonds2

About (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide

(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide (PubChem CID 58791086) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide.

Molecular Properties

Compound Name(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide
PubChem CID58791086
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide
SMILESCOc1cc2c(cc1C(N)=O)CCC1C2CC[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C22H29NO4/c1-21-7-5-14-15(18(21)6-8-22(21)26-9-10-27-22)4-3-13-11-17(20(23)24)19(25-2)12-16(13)14/h11-12,14-15,18H,3-10H2,1-2H3,(H2,23,24)/t14?,15?,18?,21-/m0/s1
InChIKeyJTWQQGVDCPLULI-SVTUAZEKSA-N
XLogP3.39
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide with MolForge

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Related Compounds

(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 58791089
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
(8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 134840225
(8'S,9'R,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 6569936
ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate
CID 15251284
(13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 59676572
(13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 88991294
(8'R,9'S,13'S,14'S)-13'-methyl-3'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 90085953
(8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 123378745
(8'R,9'S,13'S,14'S)-13'-methyl-3'-(1,1,2,2,2-pentadeuterioethyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 163281876
1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine
CID 164675204
[(13S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
CID 71167183

Frequently Asked Questions

What is the IUPAC name of (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide?
The IUPAC name of (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide (CID 58791086) is (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide.
What is the SMILES notation for (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide?
The canonical SMILES for (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide is COc1cc2c(cc1C(N)=O)CCC1C2CC[C@@]2(C)C1CCC21OCCO1.
What is the InChIKey of (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide?
The InChIKey is JTWQQGVDCPLULI-SVTUAZEKSA-N. The full InChI is InChI=1S/C22H29NO4/c1-21-7-5-14-15(18(21)6-8-22(21)26-9-10-27-22)4-3-13-11-17(20(23)24)19(25-2)12-16(13)14/h11-12,14-15,18H,3-10H2,1-2H3,(H2,23,24)/t14?,15?,18?,21-/m0/s1.
What are the key properties of (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide?
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide is sourced from PubChem (CID 58791086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).