(2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane

C30H50O — CID 163055971

IUPAC(2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane
SMILESCC(C)=C[C@H]1C[C@@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC[C@]23C)CO1
InChIInChI=1S/C30H50O/c1-20(2)17-22-18-21(19-31-22)23-11-15-30(7)25-9-10-26-27(3,4)13-8-14-28(26,5)24(25)12-16-29(23,30)6/h17,21-26H,8-16,18-19H2,1-7H3/t21-,22+,23-,24+,25-,26+,28-,29-,30+/m1/s1
InChIKeyQMEVEAWUINAXFI-XIAUSVHYSA-N
MW426.73 g/mol
LogP8.43
Rot. Bonds2

About (2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane

(2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane (PubChem CID 163055971) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane.

Molecular Properties

Compound Name(2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane
PubChem CID163055971
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane
SMILESCC(C)=C[C@H]1C[C@@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC[C@]23C)CO1
InChIInChI=1S/C30H50O/c1-20(2)17-22-18-21(19-31-22)23-11-15-30(7)25-9-10-26-27(3,4)13-8-14-28(26,5)24(25)12-16-29(23,30)6/h17,21-26H,8-16,18-19H2,1-7H3/t21-,22+,23-,24+,25-,26+,28-,29-,30+/m1/s1
InChIKeyQMEVEAWUINAXFI-XIAUSVHYSA-N
XLogP8.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane?
The IUPAC name of (2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane (CID 163055971) is (2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane.
What is the SMILES notation for (2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane?
The canonical SMILES for (2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane is CC(C)=C[C@H]1C[C@@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC[C@]23C)CO1.
What is the InChIKey of (2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane?
The InChIKey is QMEVEAWUINAXFI-XIAUSVHYSA-N. The full InChI is InChI=1S/C30H50O/c1-20(2)17-22-18-21(19-31-22)23-11-15-30(7)25-9-10-26-27(3,4)13-8-14-28(26,5)24(25)12-16-29(23,30)6/h17,21-26H,8-16,18-19H2,1-7H3/t21-,22+,23-,24+,25-,26+,28-,29-,30+/m1/s1.
What are the key properties of (2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane?
(2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane has a molecular weight of 426.73 g/mol, XLogP of 8.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(2-methylprop-1-enyl)-4-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolane is sourced from PubChem (CID 163055971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).