(5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile

C21H31NO4 — CID 135070296

IUPAC(5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile
SMILESC[C@]12CCC3C(CC[C@@]4(O)CC5(CC[C@]34C#N)OCCO5)C1CC[C@@H]2O
InChIInChI=1S/C21H31NO4/c1-18-6-5-16-14(15(18)2-3-17(18)23)4-7-20(24)12-21(25-10-11-26-21)9-8-19(16,20)13-22/h14-17,23-24H,2-12H2,1H3/t14?,15?,16?,17-,18-,19-,20+/m0/s1
InChIKeyKTBNZNZPEURDAL-FOAXVEFSSA-N
MW361.48 g/mol
LogP2.75
Rot. Bonds

About (5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile

(5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile (PubChem CID 135070296) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is (5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile.

Molecular Properties

Compound Name(5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile
PubChem CID135070296
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile
SMILESC[C@]12CCC3C(CC[C@@]4(O)CC5(CC[C@]34C#N)OCCO5)C1CC[C@@H]2O
InChIInChI=1S/C21H31NO4/c1-18-6-5-16-14(15(18)2-3-17(18)23)4-7-20(24)12-21(25-10-11-26-21)9-8-19(16,20)13-22/h14-17,23-24H,2-12H2,1H3/t14?,15?,16?,17-,18-,19-,20+/m0/s1
InChIKeyKTBNZNZPEURDAL-FOAXVEFSSA-N
XLogP2.75
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile?
The IUPAC name of (5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile (CID 135070296) is (5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile.
What is the SMILES notation for (5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile?
The canonical SMILES for (5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile is C[C@]12CCC3C(CC[C@@]4(O)CC5(CC[C@]34C#N)OCCO5)C1CC[C@@H]2O.
What is the InChIKey of (5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile?
The InChIKey is KTBNZNZPEURDAL-FOAXVEFSSA-N. The full InChI is InChI=1S/C21H31NO4/c1-18-6-5-16-14(15(18)2-3-17(18)23)4-7-20(24)12-21(25-10-11-26-21)9-8-19(16,20)13-22/h14-17,23-24H,2-12H2,1H3/t14?,15?,16?,17-,18-,19-,20+/m0/s1.
What are the key properties of (5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile?
(5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile has a molecular weight of 361.48 g/mol, XLogP of 2.75, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,10'R,13'S,17'S)-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-carbonitrile is sourced from PubChem (CID 135070296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).