(3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene

C21H32 — CID 59116721

IUPAC(3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
SMILESC=C1CCC2C3CCC4=C[C@@H](C)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C21H32/c1-14-9-11-21(4)16(13-14)6-7-17-18-8-5-15(2)20(18,3)12-10-19(17)21/h13-14,17-19H,2,5-12H2,1,3-4H3/t14-,17?,18?,19?,20+,21-/m0/s1
InChIKeyHJYDTVQTXPZSDW-VWRFTMMLSA-N
MW284.49 g/mol
LogP6.14
Rot. Bonds

About (3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene

(3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 59116721) has the molecular formula C21H32 and a molecular weight of 284.49 g/mol. Its IUPAC name is (3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
PubChem CID59116721
Molecular FormulaC21H32
Molecular Weight284.49 g/mol
Exact Mass284.25
IUPAC Name(3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
SMILESC=C1CCC2C3CCC4=C[C@@H](C)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C21H32/c1-14-9-11-21(4)16(13-14)6-7-17-18-8-5-15(2)20(18,3)12-10-19(17)21/h13-14,17-19H,2,5-12H2,1,3-4H3/t14-,17?,18?,19?,20+,21-/m0/s1
InChIKeyHJYDTVQTXPZSDW-VWRFTMMLSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.49
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3R,10R,13S)-10,13-dimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59916980
(3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 161013779
3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143167435
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
(3R,8R,10R,13S,14S)-3-amino-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 148678757
(2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 90379457
1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole
CID 70958189
(3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 89434156
10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 18331133
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393
(8S,9S,10R,13R,14S,17S)-10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15463285
(3S,8S,10R,13S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 168990563

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene (CID 59116721) is (3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene is C=C1CCC2C3CCC4=C[C@@H](C)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is HJYDTVQTXPZSDW-VWRFTMMLSA-N. The full InChI is InChI=1S/C21H32/c1-14-9-11-21(4)16(13-14)6-7-17-18-8-5-15(2)20(18,3)12-10-19(17)21/h13-14,17-19H,2,5-12H2,1,3-4H3/t14-,17?,18?,19?,20+,21-/m0/s1.
What are the key properties of (3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?
(3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 284.49 g/mol, XLogP of 6.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 59116721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).