(10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one

C22H29NO3 — CID 58115366

IUPAC(10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one
SMILES[H]/N=C1/C=C2C(CO)CC3C(CC[C@@]4(C)C3CC[C@@]43C=CC(=O)O3)[C@H]2CC1
InChIInChI=1S/C22H29NO3/c1-21-7-4-16-15-3-2-14(23)11-17(15)13(12-24)10-18(16)19(21)5-8-22(21)9-6-20(25)26-22/h6,9,11,13,15-16,18-19,23-24H,2-5,7-8,10,12H2,1H3/b23-14+/t13?,15-,16?,18?,19?,21+,22-/m1/s1
InChIKeyRLUDMFYITUWKNS-FIUMFGEKSA-N
MW355.48 g/mol
LogP3.65
Rot. Bonds1

About (10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one

(10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one (PubChem CID 58115366) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one.

Molecular Properties

Compound Name(10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one
PubChem CID58115366
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one
SMILES[H]/N=C1/C=C2C(CO)CC3C(CC[C@@]4(C)C3CC[C@@]43C=CC(=O)O3)[C@H]2CC1
InChIInChI=1S/C22H29NO3/c1-21-7-4-16-15-3-2-14(23)11-17(15)13(12-24)10-18(16)19(21)5-8-22(21)9-6-20(25)26-22/h6,9,11,13,15-16,18-19,23-24H,2-5,7-8,10,12H2,1H3/b23-14+/t13?,15-,16?,18?,19?,21+,22-/m1/s1
InChIKeyRLUDMFYITUWKNS-FIUMFGEKSA-N
XLogP3.65
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one with MolForge

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Related Compounds

(5S,7'S,17'R)-17'-(hydroxymethyl)-14'-imino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 143827754
CID 58115322
CID 58115322
(6R,8R,9S,10R,13S,14S,17R)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115316
(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109805
(10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one
CID 58115340
(10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate
CID 158896777
(10R,13S,17R)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 59617867
(6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 143827661
(5S,7'S,17'R)-17'-(hydroxymethyl)-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612698
(10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115335
CID 172984538
CID 172984538
(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89223030

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one?
The IUPAC name of (10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one (CID 58115366) is (10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one.
What is the SMILES notation for (10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one?
The canonical SMILES for (10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one is [H]/N=C1/C=C2C(CO)CC3C(CC[C@@]4(C)C3CC[C@@]43C=CC(=O)O3)[C@H]2CC1.
What is the InChIKey of (10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one?
The InChIKey is RLUDMFYITUWKNS-FIUMFGEKSA-N. The full InChI is InChI=1S/C22H29NO3/c1-21-7-4-16-15-3-2-14(23)11-17(15)13(12-24)10-18(16)19(21)5-8-22(21)9-6-20(25)26-22/h6,9,11,13,15-16,18-19,23-24H,2-5,7-8,10,12H2,1H3/b23-14+/t13?,15-,16?,18?,19?,21+,22-/m1/s1.
What are the key properties of (10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one?
(10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one has a molecular weight of 355.48 g/mol, XLogP of 3.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one is sourced from PubChem (CID 58115366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).