(6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol

C21H32O4 — CID 69254540

IUPAC(6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol
SMILESCOC[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CCC3(O)O)[C@@]2(C)C=CC(O)C=C12
InChIInChI=1S/C21H32O4/c1-19-7-4-14(22)11-18(19)13(12-25-3)10-15-16(19)5-8-20(2)17(15)6-9-21(20,23)24/h4,7,11,13-17,22-24H,5-6,8-10,12H2,1-3H3/t13-,14?,15-,16+,17+,19-,20+/m1/s1
InChIKeyKANIBAYHFXCOSI-KPJWQUKNSA-N
MW348.48 g/mol
LogP2.64
Rot. Bonds2

About (6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol

(6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol (PubChem CID 69254540) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol.

Molecular Properties

Compound Name(6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol
PubChem CID69254540
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol
SMILESCOC[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CCC3(O)O)[C@@]2(C)C=CC(O)C=C12
InChIInChI=1S/C21H32O4/c1-19-7-4-14(22)11-18(19)13(12-25-3)10-15-16(19)5-8-20(2)17(15)6-9-21(20,23)24/h4,7,11,13-17,22-24H,5-6,8-10,12H2,1-3H3/t13-,14?,15-,16+,17+,19-,20+/m1/s1
InChIKeyKANIBAYHFXCOSI-KPJWQUKNSA-N
XLogP2.64
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol?
The IUPAC name of (6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol (CID 69254540) is (6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol.
What is the SMILES notation for (6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol?
The canonical SMILES for (6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol is COC[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CCC3(O)O)[C@@]2(C)C=CC(O)C=C12.
What is the InChIKey of (6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol?
The InChIKey is KANIBAYHFXCOSI-KPJWQUKNSA-N. The full InChI is InChI=1S/C21H32O4/c1-19-7-4-14(22)11-18(19)13(12-25-3)10-15-16(19)5-8-20(2)17(15)6-9-21(20,23)24/h4,7,11,13-17,22-24H,5-6,8-10,12H2,1-3H3/t13-,14?,15-,16+,17+,19-,20+/m1/s1.
What are the key properties of (6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol?
(6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol has a molecular weight of 348.48 g/mol, XLogP of 2.64, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol is sourced from PubChem (CID 69254540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).