(8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

C22H36O4 — CID 57237928

IUPAC(8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@@]12CCC[C@@]1(O)[C@@H]1CCC3CC(O)C(C4OCCO4)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C22H36O4/c1-20-7-3-8-22(20,24)17-5-4-14-12-18(23)15(19-25-10-11-26-19)13-21(14,2)16(17)6-9-20/h14-19,23-24H,3-13H2,1-2H3/t14?,15?,16-,17-,18?,20+,21+,22-/m1/s1
InChIKeyLWDWPMGCYCPKQV-NWIVUSMESA-N
MW364.53 g/mol
LogP3.49
Rot. Bonds1

About (8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

(8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (PubChem CID 57237928) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.

Molecular Properties

Compound Name(8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
PubChem CID57237928
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@@]12CCC[C@@]1(O)[C@@H]1CCC3CC(O)C(C4OCCO4)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C22H36O4/c1-20-7-3-8-22(20,24)17-5-4-14-12-18(23)15(19-25-10-11-26-19)13-21(14,2)16(17)6-9-20/h14-19,23-24H,3-13H2,1-2H3/t14?,15?,16-,17-,18?,20+,21+,22-/m1/s1
InChIKeyLWDWPMGCYCPKQV-NWIVUSMESA-N
XLogP3.49
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The IUPAC name of (8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (CID 57237928) is (8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.
What is the SMILES notation for (8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The canonical SMILES for (8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is C[C@@]12CCC[C@@]1(O)[C@@H]1CCC3CC(O)C(C4OCCO4)C[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The InChIKey is LWDWPMGCYCPKQV-NWIVUSMESA-N. The full InChI is InChI=1S/C22H36O4/c1-20-7-3-8-22(20,24)17-5-4-14-12-18(23)15(19-25-10-11-26-19)13-21(14,2)16(17)6-9-20/h14-19,23-24H,3-13H2,1-2H3/t14?,15?,16-,17-,18?,20+,21+,22-/m1/s1.
What are the key properties of (8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
(8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol has a molecular weight of 364.53 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is sourced from PubChem (CID 57237928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).