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

C25H42O — CID 170228827

IUPAC(3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(COC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H42O/c1-17(2)20-9-10-21-19-8-7-18-15-23(3,16-26-6)13-14-24(18,4)22(19)11-12-25(20,21)5/h18-22H,1,7-16H2,2-6H3/t18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
InChIKeyZJADLRFRGRGHSE-HOJFQYKESA-N
MW358.61 g/mol
LogP6.87
Rot. Bonds3

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

(3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 170228827) has the molecular formula C25H42O and a molecular weight of 358.61 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID170228827
Molecular FormulaC25H42O
Molecular Weight358.61 g/mol
Exact Mass358.32
IUPAC Name(3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(COC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H42O/c1-17(2)20-9-10-21-19-8-7-18-15-23(3,16-26-6)13-14-24(18,4)22(19)11-12-25(20,21)5/h18-22H,1,7-16H2,2-6H3/t18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
InChIKeyZJADLRFRGRGHSE-HOJFQYKESA-N
XLogP6.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 155350024
10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane;molecular hydrogen
CID 145168944
1-[(3S,5S,10S,13S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71013505
(3S,5S,8R,9R,10S,13S,14S,17R)-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442722
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442472
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154127885
10-ethyl-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 155733298
ethyl 2-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-iminoacetate
CID 170239316
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one
CID 101423977
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrrolidin-1-ylethanone
CID 101423979
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 170228827) is (3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is C=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(COC)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is ZJADLRFRGRGHSE-HOJFQYKESA-N. The full InChI is InChI=1S/C25H42O/c1-17(2)20-9-10-21-19-8-7-18-15-23(3,16-26-6)13-14-24(18,4)22(19)11-12-25(20,21)5/h18-22H,1,7-16H2,2-6H3/t18-,19+,20-,21+,22+,23+,24+,25-/m1/s1.
What are the key properties of (3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
(3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 358.61 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 170228827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).